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

• ChemBase ID: 183176
• Molecular Formular: C40H70O2
• Molecular Mass: 582.9826
• Monoisotopic Mass: 582.53758148
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1CCCCCCCC)C)C[C@@H](OC(=O)CCCCCCCCCCCC)CC2)C
• Canonical SMILES: CCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CCC3C2CC[C@]2(C3CCC2CCCCCCCC)C)C1)C
• InChI: InChI=1S/C40H70O2/c1-5-7-9-11-13-14-15-16-18-20-22-38(41)42-34-27-29-40(4)33(31-34)23-25-35-36-26-24-32(21-19-17-12-10-8-6-2)39(36,3)30-28-37(35)40/h23,32,34-37H,5-22,24-31H2,1-4H3/t32?,34-,35?,36?,37?,39+,40-/m0/s1
• InChIKey: IICXHZZUMLIVPU-SPPXLWNJSA-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 tridecanoate
• 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 tridecanoate

Database IDs

• PubChem SID: 164239086
• PubChem CID: 16395634

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 13.015336
• LogD (pH = 7.4): 13.015336
• Log P: 13.015336
• Molar Refractivity: 180.5097 cm^3
• Polarizability: 72.084854 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds