1-{[(2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl]sulfanyl}-3-methylpentan-1-one

• ChemBase ID: 183378
• Molecular Formular: C33H56OS
• Molecular Mass: 500.86214
• Monoisotopic Mass: 500.40518741
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1CCCCCCCC)C)C[C@@H](SC(=O)CC(CC)C)CC2)C
• Canonical SMILES: CCCCCCCCC1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)SC(=O)CC(CC)C
• InChI: InChI=1S/C33H56OS/c1-6-8-9-10-11-12-13-25-15-17-29-28-16-14-26-23-27(35-31(34)22-24(3)7-2)18-20-33(26,5)30(28)19-21-32(25,29)4/h14,24-25,27-30H,6-13,15-23H2,1-5H3/t24?,25?,27-,28?,29?,30?,32+,33-/m0/s1
• InChIKey: LQEPAKNLJUMKSY-HXYJERBWSA-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}-3-methylpentan-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}-3-methylpentan-1-one

Database IDs

• PubChem SID: 164239288
• PubChem CID: 16395695

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 10.292879
• LogD (pH = 7.4): 10.292879
• Log P: 10.292879
• Molar Refractivity: 154.6444 cm^3
• Polarizability: 61.597187 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