(1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 3-cyclohexylpropanoate

• ChemBase ID: 209276
• Molecular Formular: C36H60O2
• Molecular Mass: 524.8604
• Monoisotopic Mass: 524.45933116
• SMILES: [C@@]12(C(=CC[C@@H]3[C@@H]1CC[C@]1([C@H]3CC[C@@H]1CCCCCCCC)C)C[C@@H](OC(=O)CCC1CCCCC1)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)OC(=O)CCC1CCCCC1
• InChI: InChI=1S/C36H60O2/c1-4-5-6-7-8-12-15-28-18-20-32-31-19-17-29-26-30(38-34(37)21-16-27-13-10-9-11-14-27)22-24-36(29,3)33(31)23-25-35(28,32)2/h17,27-28,30-33H,4-16,18-26H2,1-3H3/t28-,30-,31-,32-,33-,35+,36-/m0/s1
• InChIKey: WXDLBYTWLXNNTA-ITVWNSKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (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 3-cyclohexylpropanoate
• IUPAC Traditional name: (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 3-cyclohexylpropanoate

Database IDs

• PubChem SID: 164265186
• PubChem CID: 16402694

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 10.615786
• LogD (pH = 7.4): 10.615786
• Log P: 10.615786
• Molar Refractivity: 160.2511 cm^3
• Polarizability: 63.962498 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