2-chloro-1-{[(1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl]sulfanyl}butan-1-one

• ChemBase ID: 208436
• Molecular Formular: C31H51ClOS
• Molecular Mass: 507.25404
• Monoisotopic Mass: 506.33491493
• SMILES: [C@@]12(C(=CC[C@@H]3[C@@H]1CC[C@]1([C@H]3CC[C@@H]1CCCCCCCC)C)C[C@@H](SC(=O)C(Cl)CC)CC2)C
• Canonical SMILES: CCCCCCCC[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)SC(=O)C(CC)Cl
• InChI: InChI=1S/C31H51ClOS/c1-5-7-8-9-10-11-12-22-14-16-26-25-15-13-23-21-24(34-29(33)28(32)6-2)17-19-31(23,4)27(25)18-20-30(22,26)3/h13,22,24-28H,5-12,14-21H2,1-4H3/t22-,24-,25-,26-,27-,28?,30+,31-/m0/s1
• InChIKey: QPRLUWUASKOVRZ-CYRJMCNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{[(1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]sulfanyl}butan-1-one
• IUPAC Traditional name: 2-chloro-1-{[(1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]sulfanyl}butan-1-one

Database IDs

• PubChem SID: 164264346
• PubChem CID: 16402248

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 10.044818
• LogD (pH = 7.4): 10.044818
• Log P: 10.044818
• Molar Refractivity: 150.038 cm^3
• Polarizability: 59.683746 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