(1R,4R,14R,17S)-5-(5,5-diphenylpent-4-en-2-yl)-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one

• ChemBase ID: 181561
• Molecular Formular: C36H44O2
• Molecular Mass: 508.73336
• Monoisotopic Mass: 508.33413065
• SMILES: [C@]123C(C4[C@](CC2=O)(C(CC4)C(C/C=C(/c2ccccc2)\c2ccccc2)C)C)CCC2[C@@]1(CC[C@H](O3)C2)C
• Canonical SMILES: CC(C1CCC2[C@]1(C)CC(=O)[C@]13C2CCC2[C@]3(C)CC[C@H](O1)C2)C/C=C(/c1ccccc1)\c1ccccc1
• InChI: InChI=1S/C36H44O2/c1-24(14-16-29(25-10-6-4-7-11-25)26-12-8-5-9-13-26)30-18-19-31-32-17-15-27-22-28-20-21-35(27,3)36(32,38-28)33(37)23-34(30,31)2/h4-13,16,24,27-28,30-32H,14-15,17-23H2,1-3H3/t24?,27?,28-,30?,31?,32?,34-,35+,36+/m1/s1
• InChIKey: DRVVVPKGAZKYPG-BSQQELAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4R,14R,17S)-5-(5,5-diphenylpent-4-en-2-yl)-4,17-dimethyl-18-oxapentacyclo[12.3.1.0^1,^9.0^4,^8.0^1^2,^1^7]octadecan-2-one
• IUPAC Traditional name: (1R,4R,14R,17S)-5-(5,5-diphenylpent-4-en-2-yl)-4,17-dimethyl-18-oxapentacyclo[12.3.1.0^1,^9.0^4,^8.0^1^2,^1^7]octadecan-2-one

Database IDs

• PubChem SID: 164237471
• PubChem CID: 16395233

CALCULATED PROPERTIES

• Acid pKa: 19.370813
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.643643
• LogD (pH = 7.4): 8.643643
• Log P: 8.643643
• Molar Refractivity: 163.8614 cm^3
• Polarizability: 61.13593 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds