2,6,6,11-tetramethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

• ChemBase ID: 85861
• Molecular Formular: C29H48O
• Molecular Mass: 412.69082
• Monoisotopic Mass: 412.37051616
• SMILES: OC1CCC2(C3=C(C4(CCC(C4CC3)C(CCC=C(C)C)C)C)CCC2C1(C)C)C
• Canonical SMILES: CC(=CCCC(C1CCC2(C1CCC1=C2CCC2C1(C)CCC(C2(C)C)O)C)C)C
• InChI: InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)21-15-17-28(6)22(21)11-12-24-23(28)13-14-25-27(4,5)26(30)16-18-29(24,25)7/h9,20-22,25-26,30H,8,10-18H2,1-7H3
• InChIKey: ZRPNFEVAKYBZFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,6,11-tetramethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol
• IUPAC Traditional name: 2,6,6,11-tetramethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol
• Synonyms: 17-(1,5-dimethylhex-4-enyl)-4,4,10,14-tetramethyl-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

Database IDs

• CAS Number: 175205-40-0
• MDL Number: MFCD00277695
• PubChem SID: 162072977
• PubChem CID: 2738133

CALCULATED PROPERTIES

• Acid pKa: 19.553787
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.4066253
• LogD (pH = 7.4): 7.4066253
• Log P: 7.4066253
• Molar Refractivity: 130.0696 cm^3
• Polarizability: 51.43686 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false