(2R,15R)-14-(5,5-diphenylpent-4-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 183314
• Molecular Formular: C36H44O
• Molecular Mass: 492.73396
• Monoisotopic Mass: 492.33921603
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC(=O)CC4)CC3)C)CC2)CCC1C(C/C=C(/c1ccccc1)\c1ccccc1)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2C(C/C=C(/c1ccccc1)\c1ccccc1)C)C)C
• InChI: InChI=1S/C36H44O/c1-25(14-16-30(26-10-6-4-7-11-26)27-12-8-5-9-13-27)32-18-19-33-31-17-15-28-24-29(37)20-22-35(28,2)34(31)21-23-36(32,33)3/h4-13,16,24-25,31-34H,14-15,17-23H2,1-3H3/t25?,31?,32?,33?,34?,35-,36+/m0/s1
• InChIKey: HRDICSRHUYHWAD-QHZWKURZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,15R)-14-(5,5-diphenylpent-4-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: (2R,15R)-14-(5,5-diphenylpent-4-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one

Database IDs

• PubChem SID: 164239224
• PubChem CID: 16395669

CALCULATED PROPERTIES

• Acid pKa: 19.087826
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.236328
• LogD (pH = 7.4): 9.236328
• Log P: 9.236328
• Molar Refractivity: 165.1798 cm^3
• Polarizability: 60.99504 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds