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

• ChemBase ID: 181100
• Molecular Formular: C34H56OS
• Molecular Mass: 512.87284
• Monoisotopic Mass: 512.40518741
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1CCCCCCCC)C)C[C@@H](SC(=O)C1CCCCC1)CC2)C
• Canonical SMILES: CCCCCCCCC1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)SC(=O)C1CCCCC1
• InChI: InChI=1S/C34H56OS/c1-4-5-6-7-8-12-15-26-17-19-30-29-18-16-27-24-28(36-32(35)25-13-10-9-11-14-25)20-22-34(27,3)31(29)21-23-33(26,30)2/h16,25-26,28-31H,4-15,17-24H2,1-3H3/t26?,28-,29?,30?,31?,33+,34-/m0/s1
• InChIKey: HOMPZGISDANFBM-WNNKUWKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexyl({[(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})methanone
• IUPAC Traditional name: cyclohexyl({[(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})methanone

Database IDs

• PubChem SID: 164237010
• PubChem CID: 16395130

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 10.52969
• LogD (pH = 7.4): 10.52969
• Log P: 10.52969
• Molar Refractivity: 157.4691 cm^3
• Polarizability: 62.704712 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds