(1S,2S,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadecane

• ChemBase ID: 126553
• Molecular Formular: C27H48
• Molecular Mass: 372.67002
• Monoisotopic Mass: 372.37560154
• SMILES: C12CCCC[C@@]1([C@@H]1[C@H]([C@@H]3CC[C@@H]([C@@]3(C)CC1)[C@H](C)CCCC(C)C)CC2)C
• Canonical SMILES: CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[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-LDHZKLTISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,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: cholestane
• Synonyms: Cholestane

Database IDs

• CAS Number: 481-21-0
• PubChem SID: 162220885
• PubChem CID: 6857534
• CHEBI ID: 35516
• Chemspider ID: 5256870
• Wikipedia Title: Cholestane

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