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

• ChemBase ID: 184246
• Molecular Formular: C38H66O2
• Molecular Mass: 554.92944
• Monoisotopic Mass: 554.50628135
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1CCCCCCCC)C)C[C@@H](OC(=O)CCCCCCCCCC)CC2)C
• Canonical SMILES: CCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CCC3C2CC[C@]2(C3CCC2CCCCCCCC)C)C1)C
• InChI: InChI=1S/C38H66O2/c1-5-7-9-11-13-14-16-18-20-36(39)40-32-25-27-38(4)31(29-32)21-23-33-34-24-22-30(19-17-15-12-10-8-6-2)37(34,3)28-26-35(33)38/h21,30,32-35H,5-20,22-29H2,1-4H3/t30?,32-,33?,34?,35?,37+,38-/m0/s1
• InChIKey: PZOSZMBOXFRLSQ-BSGBLIOSSA-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 undecanoate
• 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 undecanoate

Database IDs

• PubChem SID: 164240156
• PubChem CID: 16395926

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 12.126199
• LogD (pH = 7.4): 12.126199
• Log P: 12.126199
• Molar Refractivity: 171.3077 cm^3
• Polarizability: 68.39255 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds