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

• ChemBase ID: 182730
• Molecular Formular: C32H53ClOS
• Molecular Mass: 521.28062
• Monoisotopic Mass: 520.350565
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1CCCCCCCC)C)C[C@@H](SC(=O)C(Cl)CCC)CC2)C
• Canonical SMILES: CCCCCCCCC1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)SC(=O)C(CCC)Cl
• InChI: InChI=1S/C32H53ClOS/c1-5-7-8-9-10-11-13-23-15-17-27-26-16-14-24-22-25(35-30(34)29(33)12-6-2)18-20-32(24,4)28(26)19-21-31(23,27)3/h14,23,25-29H,5-13,15-22H2,1-4H3/t23?,25-,26?,27?,28?,29?,31+,32-/m0/s1
• InChIKey: ILSFDWKMTIXYBP-AJKRUXMRSA-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}pentan-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}pentan-1-one

Database IDs

• PubChem SID: 164238640
• PubChem CID: 16395522

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 10.489387
• LogD (pH = 7.4): 10.489387
• Log P: 10.489387
• Molar Refractivity: 154.639 cm^3
• Polarizability: 61.528503 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds