2-cyclohexyl-1-{[(2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl]sulfanyl}ethan-1-one

• ChemBase ID: 180939
• Molecular Formular: C35H58OS
• Molecular Mass: 526.89942
• Monoisotopic Mass: 526.42083748
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1CCCCCCCC)C)C[C@@H](SC(=O)CC1CCCCC1)CC2)C
• Canonical SMILES: CCCCCCCCC1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)SC(=O)CC1CCCCC1
• InChI: InChI=1S/C35H58OS/c1-4-5-6-7-8-12-15-27-17-19-31-30-18-16-28-25-29(37-33(36)24-26-13-10-9-11-14-26)20-22-35(28,3)32(30)21-23-34(27,31)2/h16,26-27,29-32H,4-15,17-25H2,1-3H3/t27?,29-,30?,31?,32?,34+,35-/m0/s1
• InChIKey: FAIXXHWUFODNRO-WAACUCMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-1-{[(2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]sulfanyl}ethan-1-one
• IUPAC Traditional name: 2-cyclohexyl-1-{[(2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]sulfanyl}ethanone

Database IDs

• PubChem SID: 164236849
• PubChem CID: 16395089

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 10.718291
• LogD (pH = 7.4): 10.718291
• Log P: 10.718291
• Molar Refractivity: 162.0442 cm^3
• Polarizability: 64.55054 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds