(2R,15S)-2,15-dimethyl-14-(2-methyl-5,5-diphenyloxolan-2-yl)tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 187683
• Molecular Formular: C36H44O2
• Molecular Mass: 508.73336
• Monoisotopic Mass: 508.33413065
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC(=O)CC4)CC3)C)CC2)CCC1C1(OC(CC1)(c1ccccc1)c1ccccc1)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2C1(C)CCC(O1)(c1ccccc1)c1ccccc1)C)C
• InChI: InChI=1S/C36H44O2/c1-33-20-18-28(37)24-27(33)14-15-29-30-16-17-32(34(30,2)21-19-31(29)33)35(3)22-23-36(38-35,25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-13,24,29-32H,14-23H2,1-3H3/t29?,30?,31?,32?,33-,34-,35?/m0/s1
• InChIKey: OHAANEIIOVTZON-JHEBDDSBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,15S)-2,15-dimethyl-14-(2-methyl-5,5-diphenyloxolan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: (2R,15S)-2,15-dimethyl-14-(2-methyl-5,5-diphenyloxolan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one

Database IDs

• PubChem SID: 164243593
• PubChem CID: 16396878

CALCULATED PROPERTIES

• Acid pKa: 19.087809
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.207559
• LogD (pH = 7.4): 8.207559
• Log P: 8.207559
• Molar Refractivity: 154.9012 cm^3
• Polarizability: 61.056496 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds