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

• ChemBase ID: 183621
• Molecular Formular: C30H50O2
• Molecular Mass: 442.7168
• Monoisotopic Mass: 442.38108084
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1CCCCCCCC)C)C[C@@H](OC(=O)CC)CC2)C
• Canonical SMILES: CCCCCCCCC1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)CC
• InChI: InChI=1S/C30H50O2/c1-5-7-8-9-10-11-12-22-14-16-26-25-15-13-23-21-24(32-28(31)6-2)17-19-30(23,4)27(25)18-20-29(22,26)3/h13,22,24-27H,5-12,14-21H2,1-4H3/t22?,24-,25?,26?,27?,29+,30-/m0/s1
• InChIKey: HDTQUHRXMVKWMI-XLLFJPHCSA-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 propanoate
• 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 propanoate

Database IDs

• PubChem SID: 164239531
• PubChem CID: 16395752

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.56965
• LogD (pH = 7.4): 8.56965
• Log P: 8.56965
• Molar Refractivity: 134.4997 cm^3
• Polarizability: 53.625614 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds