1-{[(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}-2-phenoxypropan-1-one

• ChemBase ID: 208065
• Molecular Formular: C36H54O2S
• Molecular Mass: 550.87776
• Monoisotopic Mass: 550.38445197
• 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)C(Oc1ccccc1)C)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)C(Oc1ccccc1)C
• InChI: InChI=1S/C36H54O2S/c1-5-6-7-8-9-11-14-27-18-20-32-31-19-17-28-25-30(21-23-36(28,4)33(31)22-24-35(27,32)3)39-34(37)26(2)38-29-15-12-10-13-16-29/h10,12-13,15-17,26-27,30-33H,5-9,11,14,18-25H2,1-4H3/t26?,27-,30-,31-,32-,33-,35+,36-/m0/s1
• InChIKey: IGWBMSNTXOWCIT-LHXDNHPESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(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}-2-phenoxypropan-1-one
• IUPAC Traditional name: 1-{[(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}-2-phenoxypropan-1-one

Database IDs

• PubChem SID: 164263975
• PubChem CID: 16402064

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.501855
• LogD (pH = 7.4): 10.501855
• Log P: 10.501855
• Molar Refractivity: 166.7229 cm^3
• Polarizability: 66.33528 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds