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

• ChemBase ID: 180882
• Molecular Formular: C37H64O3
• Molecular Mass: 556.90226
• Monoisotopic Mass: 556.48554591
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1CCCCCCCC)C)C[C@@H](OC(=O)OCCCCCCCCC)CC2)C
• Canonical SMILES: CCCCCCCCCOC(=O)O[C@H]1CC[C@]2(C(=CCC3C2CC[C@]2(C3CCC2CCCCCCCC)C)C1)C
• InChI: InChI=1S/C37H64O3/c1-5-7-9-11-13-15-17-27-39-35(38)40-31-23-25-37(4)30(28-31)19-21-32-33-22-20-29(18-16-14-12-10-8-6-2)36(33,3)26-24-34(32)37/h19,29,31-34H,5-18,20-28H2,1-4H3/t29?,31-,32?,33?,34?,36+,37-/m0/s1
• InChIKey: AHRVDUVZERLVKK-RKOBBPFZSA-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 nonyl 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 nonyl carbonate

Database IDs

• PubChem SID: 164236792
• PubChem CID: 16395074

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 12.035147
• LogD (pH = 7.4): 12.035147
• Log P: 12.035147
• Molar Refractivity: 168.375 cm^3
• Polarizability: 67.21029 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds