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

• ChemBase ID: 184697
• Molecular Formular: C35H60O2
• Molecular Mass: 512.8497
• Monoisotopic Mass: 512.45933116
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1CCCCCCCC)C)C[C@@H](OC(=O)CCCCCCC)CC2)C
• Canonical SMILES: CCCCCCCCC1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC
• InChI: InChI=1S/C35H60O2/c1-5-7-9-11-13-14-16-27-19-21-31-30-20-18-28-26-29(37-33(36)17-15-12-10-8-6-2)22-24-35(28,4)32(30)23-25-34(27,31)3/h18,27,29-32H,5-17,19-26H2,1-4H3/t27?,29-,30?,31?,32?,34+,35-/m0/s1
• InChIKey: JGUZEORGVGLUSD-WAACUCMXSA-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 octanoate
• 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 octanoate

Database IDs

• PubChem SID: 164240607
• PubChem CID: 16396059

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 10.792493
• LogD (pH = 7.4): 10.792493
• Log P: 10.792493
• Molar Refractivity: 157.5047 cm^3
• Polarizability: 62.854454 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds