(1S,2S,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadecan-5-ol

• ChemBase ID: 180477
• Molecular Formular: C27H48O
• Molecular Mass: 388.66942
• Monoisotopic Mass: 388.37051616
• SMILES: C1(CC[C@]2(C(C1)CC[C@H]1[C@@H]3CC[C@H]([C@@H](CCCC(C)C)C)[C@@]3(C)CC[C@H]21)C)O
• 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)CCC(C2)O)C)C
• InChI: InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20?,21?,22+,23-,24+,25+,26+,27-/m1/s1
• InChIKey: QYIXCDOBOSTCEI-BPAAZKTESA-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]heptadecan-5-ol
• IUPAC Traditional name: cholestan-3β-ol
• Synonyms: beta-Cholestanol

Database IDs

• CAS Number: 80-97-7
• PubChem SID: 164236387
• PubChem CID: 10992748

CALCULATED PROPERTIES

• Acid pKa: 18.296396
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.5184684
• LogD (pH = 7.4): 7.5184684
• Log P: 7.5184684
• Molar Refractivity: 119.7665 cm^3
• Polarizability: 48.212616 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false