cyclopentyl({[(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})methanone

• ChemBase ID: 207948
• Molecular Formular: C33H54OS
• Molecular Mass: 498.84626
• Monoisotopic Mass: 498.38953735
• 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)C1CCCC1)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)C1CCCC1
• InChI: InChI=1S/C33H54OS/c1-4-5-6-7-8-9-14-25-16-18-29-28-17-15-26-23-27(35-31(34)24-12-10-11-13-24)19-21-33(26,3)30(28)20-22-32(25,29)2/h15,24-25,27-30H,4-14,16-23H2,1-3H3/t25-,27-,28-,29-,30-,32+,33-/m0/s1
• InChIKey: FZUSLKUNPSJCMU-XISGTKFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopentyl({[(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})methanone
• IUPAC Traditional name: cyclopentyl({[(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})methanone

Database IDs

• PubChem SID: 164263858
• PubChem CID: 16402001

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 10.085121
• LogD (pH = 7.4): 10.085121
• Log P: 10.085121
• Molar Refractivity: 152.8681 cm^3
• Polarizability: 60.858597 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds