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| Targets |
This compound does not exert direct pharmacological effects on biological targets, as it functions primarily as an analytical internal standard rather than a pharmacologically active agent. alpha-Cholestane-d4 is not designed to bind to specific receptors or enzymes, and no documented molecular target has been established. Its utility lies solely in quantification, where it serves as an internal standard for the precise measurement of its non-deuterated counterpart or related sterols by gas chromatography or liquid chromatography-mass spectrometry (LC-MS). Stable isotope-labeled compounds like alpha-Cholestane-d4 are invaluable for maintaining accuracy in analytical workflows, particularly in pharmacokinetic studies where precise measurement of endogenous or exogenous cholesterol metabolites is required. However, as an inert tracer, it does not elicit any biological response or interact with any biological pathways.
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| ln Vitro |
Drug compounds have included stable heavy isotopes of carbon, hydrogen, and other elements, mostly as quantitative tracers while the drugs were being developed. Because deuteration may have an effect on a drug's pharmacokinetics and metabolic properties, it is a cause for concern [1].
As an inert analytical standard, alpha-Cholestane-d4 does not exhibit any intrinsic biological activity in vitro and is not intended for therapeutic or biological evaluation. In cell-free systems, it serves solely as a reference material for method development, enabling researchers to optimize extraction, chromatography, and mass spectrometry parameters for the detection of cholestane and related sterols. Its lack of biological activity ensures that it does not interfere with experimental endpoints, making it ideal for standard curve preparation, recovery studies, and matrix effect evaluation. alpha-Cholestane-d4 can be used to assess the efficiency of lipid extraction protocols or to calibrate instruments prior to analysis of biological specimens such as plasma, tissues, or cell culture samples. The stable deuterium labeling provides a distinct mass shift, allowing clear separation from native compounds in mass spectrometric detection. |
| ln Vivo |
Similar to its in vitro profile, alpha-Cholestane-d4 demonstrates no in vivo biological activity or therapeutic effect when administered to living organisms. It is not designed or intended to modulate physiological processes, disease states, or biochemical pathways. Instead, it is administered strictly as an internal standard for pharmacokinetic or biomarker studies, where it permits the accurate quantitation of endogenous sterols or co-administered compounds. The compound undergoes minimal metabolism and is expected to follow the disposition pathways of its non-deuterated counterpart. Because it is a stable isotope-labeled tracer, it can be used to assess compound bioavailability, tissue distribution, or excretion patterns without contributing to pharmacological effects. As a non-radioactive alternative to radiolabeled compounds, alpha-Cholestane-d4 offers the advantage of safe handling while maintaining high specificity in detection.
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| Enzyme Assay |
A typical non-cellular protocol for using alpha-Cholestane-d4 as an internal standard involves preparation of a working stock solution at a concentration of 1 mg/mL in an organic solvent such as methanol, ethanol, or chloroform. This stock is further diluted to generate calibration standards spanning a relevant concentration range (e.g., 1 ng/mL to 1000 ng/mL). An aliquot of the internal standard is then added to each experimental sample (e.g., plasma, tissue homogenate, or cell lysate) and mixed thoroughly. Lipid extraction is performed using a suitable method such as liquid-liquid extraction with ethyl acetate or solid-phase extraction on a C18 column. The dried extract is reconstituted in a mobile phase-compatible solvent, and the sample is analyzed by GC-MS or LC-MS. The deuterated internal standard corrects for matrix effects and extraction losses, enabling precise quantification against a calibration curve constructed from analyte-to-internal standard peak area ratios.
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| Cell Assay |
Cellular experiments employing alpha-Cholestane-d4 are generally focused on evaluating cellular sterol uptake, metabolism, or efflux rather than assessing biological activity. A standard protocol involves culturing adherent cells (e.g., hepatocytes or intestinal epithelial cells) in appropriate media until reaching 70-80% confluence. The cells are then incubated with medium containing the non-deuterated target compound along with a fixed concentration of alpha-Cholestane-d4 as an internal standard for a defined period (e.g., 24-72 hours). At the end of the incubation, the medium is collected, and cells are washed with PBS, harvested, and lysed using a suitable lysis buffer. alpha-Cholestane-d4 is added to both cell lysates and medium samples immediately after collection to correct for processing losses. Lipids are extracted as described above, and the analyte concentration in cells and medium is determined by LC-MS/MS, enabling calculation of cellular accumulation and efflux parameters.
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| Animal Protocol |
An in vivo animal protocol for using alpha-Cholestane-d4 typically involves its inclusion as an internal standard in a pharmacokinetic study. The compound is dissolved in a suitable vehicle such as corn oil or a mixture of ethanol and PEG400. The animal model, commonly male Sprague-Dawley rats, receives the non-deuterated test compound via oral gavage or intravenous injection. At specified time points (e.g., 0, 0.25, 0.5, 1, 2, 4, 8, 12, 24 hours post-dose), blood samples are collected via the tail vein into heparinized tubes. Plasma is immediately separated by centrifugation. An aliquot of plasma is spiked with alpha-Cholestane-d4 at a known concentration. Samples are then processed for LC-MS/MS analysis. The compound itself is not intended to be the dosed test article; rather, it functions exclusively as an internal standard for quantitation of the test article or its metabolites, thus supporting pharmacokinetic parameter calculations such as Cmax, Tmax, AUC, and t1/2.
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| ADME/Pharmacokinetics |
As an analytical internal standard, alpha-Cholestane-d4 is not characterized by traditional pharmacokinetic parameters (Cmax, Tmax, AUC, half-life) that are typically reported for pharmacologically active compounds. It is not intended to be dosed as a test article itself in pharmacokinetic studies; instead, it is used exogenously as a spiked-in reference material for sample analysis. If administered in vivo as part of an experimental protocol, the compound would be expected to follow the same absorption, distribution, metabolism, and excretion (ADME) pathways as its non-deuterated analog, alpha-Cholestane, which is highly lipophilic and would be absorbed via the lymphatic route. However, no formal PK studies are available because the compound serves a purely analytical function. Stable isotope labeling does not significantly alter the compound's physicochemical properties compared to the non-labeled version.
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| Toxicity/Toxicokinetics |
alpha-Cholestane-d4 exhibits minimal toxicity due to its classification as a stable, isotopically labeled non-radioactive compound used exclusively for analytical research purposes. It is not intended for human or veterinary therapeutic use, and there are no reported acute or chronic toxicity data specific to this compound. As a saturated hydrocarbon-like sterol, it is unlikely to participate in reactive metabolic pathways or produce toxic metabolites. Standard laboratory safety precautions are sufficient for handling, including the use of appropriate personal protective equipment such as gloves, lab coats, and safety goggles. Avoid inhalation, ingestion, and direct skin or eye contact. Work should be performed in a well-ventilated area or under a chemical fume hood. The compound should be stored at -20degC in tightly sealed containers away from light and moisture to maintain stability and prevent degradation.
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| References | |
| Additional Infomation |
alpha-Cholestane-d4 (CAS# 205529-74-4) is supplied as a solid with an isotopic purity of 98 atom% D and a chemical purity of 97% (CP). Its molecular weight is 376.69, and its molecular formula is C27H44D4. Common synonyms include 5alpha-Cholestane-2,2,4,4-d4 and Alpha-Cholestane-D4. The compound is stable under recommended storage conditions (typically -20degC), though reanalysis of chemical purity is advised after three years. It is soluble in organic solvents such as chloroform, methanol, and ethyl acetate, but is insoluble in water due to its hydrophobic nature. This product is strictly for research use only and is not approved for diagnostic or therapeutic applications. It serves as a valuable analytical tool for mass spectrometry and chromatography methods in pharmaceutical and biochemical research.
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| Molecular Formula |
C27H44D4
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| Molecular Weight |
376.69
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| Exact Mass |
376.4
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| CAS # |
205529-74-4
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| PubChem CID |
71314851
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| Appearance |
White to off-white solid powder
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| Density |
0.9±0.1 g/cm3
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| Boiling Point |
440.9±12.0 °C at 760 mmHg
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| Flash Point |
210.3±13.1 °C
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| Vapour Pressure |
0.0±0.5 mmHg at 25°C
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| Index of Refraction |
1.492
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| LogP |
12.26
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
0
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| Rotatable Bond Count |
5
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| Heavy Atom Count |
27
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| Complexity |
506
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| Defined Atom Stereocenter Count |
8
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| SMILES |
[2H]C1(C[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC[C@H]2C(C1)([2H])[2H])CC[C@@H]4[C@H](C)CCCC(C)C)C)C)[2H]
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| InChi Key |
XIIAYQZJNBULGD-ZMFVDLGJSA-N
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| InChi Code |
InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21-,22+,23-,24+,25+,26+,27-/m1/s1/i7D2,11D2
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| Chemical Name |
(5R,8R,9S,10S,13R,14S,17R)-2,2,4,4-tetradeuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.6547 mL | 13.2735 mL | 26.5470 mL | |
| 5 mM | 0.5309 mL | 2.6547 mL | 5.3094 mL | |
| 10 mM | 0.2655 mL | 1.3274 mL | 2.6547 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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