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

• ChemBase ID: 183908
• Molecular Formular: C34H57ClOS
• Molecular Mass: 549.33378
• Monoisotopic Mass: 548.38186512
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1CCCCCCCC)C)C[C@@H](SC(=O)C(Cl)CCCCC)CC2)C
• Canonical SMILES: CCCCCCCCC1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)SC(=O)C(CCCCC)Cl
• InChI: InChI=1S/C34H57ClOS/c1-5-7-9-10-11-13-14-25-17-19-29-28-18-16-26-24-27(37-32(36)31(35)15-12-8-6-2)20-22-34(26,4)30(28)21-23-33(25,29)3/h16,25,27-31H,5-15,17-24H2,1-4H3/t25?,27-,28?,29?,30?,31?,33+,34-/m0/s1
• InChIKey: LUCINILKTDTAAV-KWMFWAONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-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}heptan-1-one
• IUPAC Traditional name: 2-chloro-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}heptan-1-one

Database IDs

• PubChem SID: 164239818
• PubChem CID: 16395834

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 11.378524
• LogD (pH = 7.4): 11.378524
• Log P: 11.378524
• Molar Refractivity: 163.841 cm^3
• Polarizability: 65.218376 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds