(1S,2S,5S,7S,10R,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-13-en-5-yl decanoate

• ChemBase ID: 209822
• Molecular Formular: C31H50O3
• Molecular Mass: 470.7269
• Monoisotopic Mass: 470.37599546
• SMILES: [C@]12(C(=CC[C@H]1[C@H]1[C@@H]([C@@]3([C@H](C[C@@H](OC(=O)CCCCCCCCC)CC3)CC1)C)CC2)C(=O)C)C
• Canonical SMILES: CCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2C(=O)C)C)C
• InChI: InChI=1S/C31H50O3/c1-5-6-7-8-9-10-11-12-29(33)34-24-17-19-30(3)23(21-24)13-14-25-27-16-15-26(22(2)32)31(27,4)20-18-28(25)30/h15,23-25,27-28H,5-14,16-21H2,1-4H3/t23-,24-,25-,27-,28-,30-,31+/m0/s1
• InChIKey: LSIDWNBKDSCZRU-RJTWTVPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5S,7S,10R,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-13-en-5-yl decanoate
• IUPAC Traditional name: (1S,2S,5S,7S,10R,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-13-en-5-yl decanoate

Database IDs

• PubChem SID: 164265732
• PubChem CID: 16402975

CALCULATED PROPERTIES

• Acid pKa: 19.65737
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.090967
• LogD (pH = 7.4): 8.090967
• Log P: 8.090967
• Molar Refractivity: 139.768 cm^3
• Polarizability: 55.51762 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds