(1S,2S,7R,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane

• ChemBase ID: 103116
• Molecular Formular: C27H48
• Molecular Mass: 372.67002
• Monoisotopic Mass: 372.37560154
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
• Canonical SMILES: CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCCC2)C)C
• InChI: 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
• InChIKey: XIIAYQZJNBULGD-XWLABEFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,7R,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane; (1S,2S,7R,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane
• IUPAC Traditional name: 5α-cholestane
• Synonyms: CHOLESTANE; 5α-CHOLESTANE; 5α-Cholestane; (5α)-Cholestane; (20R)-5α(H),14α(H),17α(H)-Cholestane; 28,29,30-Trinorlanostane; Cholestane; NSC 224419; α-Cholestane; 5α-胆甾烷

Database IDs

• CAS Number: 481-21-0
• EC Number: 207-562-8
• MDL Number: MFCD00066412
• Beilstein Number: 2051806
• PubChem SID: 162103262; 24893005; 24870707; 24856169
• PubChem CID: 2723895

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.905187
• LogD (pH = 7.4): 8.905187
• Log P: 8.905187
• Molar Refractivity: 118.097 cm^3
• Polarizability: 47.638096 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Do you have solubility information on this product that you would like to share?
• Melting Point: 78-80 °C; 80-82 °C(lit.)
• Optical Rotation: [α]19/D +28.7°, c = 2.33 in chloroform; [α]20/D +25.0±1°, c = 2% in chloroform

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Harmful (Xn)
• UN Number: 1888
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-38-40-48/20/22
• Safety Statements: 36/37
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 1888 6.1/PG 3
• Storage Temperature: room temp

Product Information

• Purity: ≥96.0% (GC); ≥97% (GC); 97%; 98%
• Concentration: 10 mg/mL in chloroform
• Grade: analytical standard; purum
• Packaging: ampule of 1 mL
• Empirical Formula (Hill Notation): C27H48

DETAILS

MP Biomedicals - 02150666

Crystalline
Purity: 97%

MP Biomedicals - 05212231

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C8003

Application
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包装
1, 5 g in glass bottle
100 mg in poly bottle

Toronto Research Chemicals - C431700

α-Cholestane is the trans-decalin homolog of Coprostane.

REFERENCES

• Ruzicka, et al.: Helv. Chim. Acta, 16, 327 (1933)
• Yamaga, N., et al.: J. Biochem., 119, 725 (1933)
• Burkard, I., et al.: J. Lipid Res., 45, 776 (1933)
• Teng, S., et al.: Br. J. Pharmacol., 151, 367 (1933)