(2R,15R)-14-(5-hydroxy-5-phenylhexan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol

• ChemBase ID: 181050
• Molecular Formular: C31H46O2
• Molecular Mass: 450.69574
• Monoisotopic Mass: 450.34978071
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(CC4)O)C)CC2)CCC1C(CCC(c1ccccc1)(O)C)C)C
• Canonical SMILES: OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CCC2C(CCC(c2ccccc2)(O)C)C)C)C1)C
• InChI: InChI=1S/C31H46O2/c1-21(14-19-31(4,33)22-8-6-5-7-9-22)26-12-13-27-25-11-10-23-20-24(32)15-17-29(23,2)28(25)16-18-30(26,27)3/h5-10,21,24-28,32-33H,11-20H2,1-4H3/t21?,24?,25?,26?,27?,28?,29-,30+,31?/m0/s1
• InChIKey: YTYFNWLHEUUCIW-GARHCPNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,15R)-14-(5-hydroxy-5-phenylhexan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-ol
• IUPAC Traditional name: (2R,15R)-14-(5-hydroxy-5-phenylhexan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-ol

Database IDs

• PubChem SID: 164236960
• PubChem CID: 16395117

CALCULATED PROPERTIES

• Acid pKa: 14.320615
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.564871
• LogD (pH = 7.4): 6.564871
• Log P: 6.564871
• Molar Refractivity: 137.7156 cm^3
• Polarizability: 54.49376 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds