phenyl {[(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}formate

• ChemBase ID: 209234
• Molecular Formular: C34H50O2S
• Molecular Mass: 522.8246
• Monoisotopic Mass: 522.35315184
• 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)Oc1ccccc1)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)Oc1ccccc1
• InChI: InChI=1S/C34H50O2S/c1-4-5-6-7-8-10-13-25-17-19-30-29-18-16-26-24-28(37-32(35)36-27-14-11-9-12-15-27)20-22-34(26,3)31(29)21-23-33(25,30)2/h9,11-12,14-16,25,28-31H,4-8,10,13,17-24H2,1-3H3/t25-,28-,29-,30-,31-,33+,34-/m0/s1
• InChIKey: XVECFOKIKQREAO-CIRLIIRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl {[(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}formate
• IUPAC Traditional name: phenyl {[(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}formate

Database IDs

• PubChem SID: 164265144
• PubChem CID: 16402674

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 10.693437
• LogD (pH = 7.4): 10.693437
• Log P: 10.693437
• Molar Refractivity: 157.6681 cm^3
• Polarizability: 62.649693 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds