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

• ChemBase ID: 183163
• Molecular Formular: C37H64O2
• Molecular Mass: 540.90286
• Monoisotopic Mass: 540.49063129
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1CCCCCCCC)C)C[C@@H](OC(=O)CCCCCCCCC)CC2)C
• Canonical SMILES: CCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CCC3C2CC[C@]2(C3CCC2CCCCCCCC)C)C1)C
• InChI: InChI=1S/C37H64O2/c1-5-7-9-11-13-15-17-19-35(38)39-31-24-26-37(4)30(28-31)20-22-32-33-23-21-29(18-16-14-12-10-8-6-2)36(33,3)27-25-34(32)37/h20,29,31-34H,5-19,21-28H2,1-4H3/t29?,31-,32?,33?,34?,36+,37-/m0/s1
• InChIKey: VTALWMSTDAVMGY-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 decanoate
• 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 decanoate

Database IDs

• PubChem SID: 164239073
• PubChem CID: 16395632

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 11.68163
• LogD (pH = 7.4): 11.68163
• Log P: 11.68163
• Molar Refractivity: 166.7067 cm^3
• Polarizability: 66.54646 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds