1-{[(2S,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]sulfanyl}propan-1-one

• ChemBase ID: 183162
• Molecular Formular: C30H52OS
• Molecular Mass: 460.79828
• Monoisotopic Mass: 460.37388728
• SMILES: [C@]12(C3C(C4[C@](CC3)(C(CC4)CCCCCCCC)C)CCC1C[C@@H](SC(=O)CC)CC2)C
• Canonical SMILES: CCCCCCCCC1CCC2[C@]1(C)CCC1C2CCC2[C@]1(C)CC[C@@H](C2)SC(=O)CC
• InChI: InChI=1S/C30H52OS/c1-5-7-8-9-10-11-12-22-14-16-26-25-15-13-23-21-24(32-28(31)6-2)17-19-30(23,4)27(25)18-20-29(22,26)3/h22-27H,5-21H2,1-4H3/t22?,23?,24-,25?,26?,27?,29+,30-/m0/s1
• InChIKey: ZTCKLNAEULJWDY-LVNFLYPFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(2S,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl]sulfanyl}propan-1-one
• IUPAC Traditional name: 1-{[(2S,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl]sulfanyl}propan-1-one

Database IDs

• PubChem SID: 164239072
• PubChem CID: 16395631

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.522303
• LogD (pH = 7.4): 9.522303
• Log P: 9.522303
• Molar Refractivity: 140.0438 cm^3
• Polarizability: 56.29373 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds