(2R,5S,15R)-14-[(2R)-6-hydroxy-6-phenylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol

• ChemBase ID: 187907
• Molecular Formular: C32H48O2
• Molecular Mass: 464.72232
• Monoisotopic Mass: 464.36543078
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)C[C@H](CC4)O)C)CC2)CCC1[C@@H](CCCC(c1ccccc1)(O)C)C)C
• Canonical SMILES: O[C@H]1CC[C@]2(C(=CCC3C2CC[C@]2(C3CCC2[C@@H](CCCC(c2ccccc2)(O)C)C)C)C1)C
• InChI: InChI=1S/C32H48O2/c1-22(9-8-18-32(4,34)23-10-6-5-7-11-23)27-14-15-28-26-13-12-24-21-25(33)16-19-30(24,2)29(26)17-20-31(27,28)3/h5-7,10-12,22,25-29,33-34H,8-9,13-21H2,1-4H3/t22-,25+,26?,27?,28?,29?,30+,31-,32?/m1/s1
• InChIKey: UUJFMJBANZOMSO-FKCKLHBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S,15R)-14-[(2R)-6-hydroxy-6-phenylheptan-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,5S,15R)-14-[(2R)-6-hydroxy-6-phenylheptan-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: 164243817
• PubChem CID: 51052084

CALCULATED PROPERTIES

• Acid pKa: 14.321097
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 7.0094395
• LogD (pH = 7.4): 7.0094395
• Log P: 7.0094395
• Molar Refractivity: 142.3166 cm^3
• Polarizability: 56.339733 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds