(2R,13R,15S)-14-benzoyl-2,15-dimethyl-13-phenyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase ID: 183508
• Molecular Formular: C34H40O3
• Molecular Mass: 496.6796
• Monoisotopic Mass: 496.29774514
• SMILES: [C@]12(C([C@@H](CC1C1C([C@@]3(C(=CC1)CC(OC(=O)C)CC3)C)CC2)c1ccccc1)C(=O)c1ccccc1)C
• Canonical SMILES: CC(=O)OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3C[C@H](C2C(=O)c2ccccc2)c2ccccc2)C)C1)C
• InChI: InChI=1S/C34H40O3/c1-22(35)37-26-16-18-33(2)25(20-26)14-15-27-29(33)17-19-34(3)30(27)21-28(23-10-6-4-7-11-23)31(34)32(36)24-12-8-5-9-13-24/h4-14,26-31H,15-21H2,1-3H3/t26?,27?,28-,29?,30?,31?,33-,34-/m0/s1
• InChIKey: JWFNKWCLKCAFGV-LWWXKUQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,13R,15S)-14-benzoyl-2,15-dimethyl-13-phenyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• IUPAC Traditional name: (2R,13R,15S)-14-benzoyl-2,15-dimethyl-13-phenyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate

Database IDs

• PubChem SID: 164239418
• PubChem CID: 16395721

CALCULATED PROPERTIES

• Acid pKa: 18.753036
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.8679204
• LogD (pH = 7.4): 6.8679204
• Log P: 6.8679204
• Molar Refractivity: 147.8178 cm^3
• Polarizability: 58.129787 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds