(2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 2-ethylphenyl carbonate

• ChemBase ID: 183994
• Molecular Formular: C36H54O3
• Molecular Mass: 534.81216
• Monoisotopic Mass: 534.40729559
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1CCCCCCCC)C)C[C@@H](OC(=O)Oc1c(CC)cccc1)CC2)C
• Canonical SMILES: CCCCCCCCC1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)Oc1ccccc1CC
• InChI: InChI=1S/C36H54O3/c1-5-7-8-9-10-11-15-27-18-20-31-30-19-17-28-25-29(21-23-36(28,4)32(30)22-24-35(27,31)3)38-34(37)39-33-16-13-12-14-26(33)6-2/h12-14,16-17,27,29-32H,5-11,15,18-25H2,1-4H3/t27?,29-,30?,31?,32?,35+,36-/m0/s1
• InChIKey: OMBFCVGPKRDEAE-JLICAWBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 2-ethylphenyl carbonate
• IUPAC Traditional name: (2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 2-ethylphenyl carbonate

Database IDs

• PubChem SID: 164239904
• PubChem CID: 42648529

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 11.104353
• LogD (pH = 7.4): 11.104353
• Log P: 11.104353
• Molar Refractivity: 160.9162 cm^3
• Polarizability: 63.81344 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds