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

• ChemBase ID: 182663
• Molecular Formular: C36H62OS
• Molecular Mass: 542.94188
• Monoisotopic Mass: 542.4521376
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1CCCCCCCC)C)C[C@@H](SC(=O)CCCCCCCC)CC2)C
• Canonical SMILES: CCCCCCCCC(=O)S[C@H]1CC[C@]2(C(=CCC3C2CC[C@]2(C3CCC2CCCCCCCC)C)C1)C
• InChI: InChI=1S/C36H62OS/c1-5-7-9-11-13-15-17-28-20-22-32-31-21-19-29-27-30(38-34(37)18-16-14-12-10-8-6-2)23-25-36(29,4)33(31)24-26-35(28,32)3/h19,28,30-33H,5-18,20-27H2,1-4H3/t28?,30-,31?,32?,33?,35+,36-/m0/s1
• InChIKey: BKCYYMDZDGYUTL-SBLAIGBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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}nonan-1-one
• IUPAC Traditional name: 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}nonan-1-one

Database IDs

• PubChem SID: 164238573
• PubChem CID: 16395501

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 11.784135
• LogD (pH = 7.4): 11.784135
• Log P: 11.784135
• Molar Refractivity: 168.4998 cm^3
• Polarizability: 67.13617 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds