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

• ChemBase ID: 210902
• Molecular Formular: C27H42O3
• Molecular Mass: 414.62058
• Monoisotopic Mass: 414.3133952
• SMILES: [C@]12(C(=CC[C@H]1[C@H]1[C@@H]([C@@]3([C@H](C[C@@H](OC(=O)CCCCC)CC3)CC1)C)CC2)C(=O)C)C
• Canonical SMILES: CCCCCC(=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/C27H42O3/c1-5-6-7-8-25(29)30-20-13-15-26(3)19(17-20)9-10-21-23-12-11-22(18(2)28)27(23,4)16-14-24(21)26/h11,19-21,23-24H,5-10,12-17H2,1-4H3/t19-,20-,21-,23-,24-,26-,27+/m0/s1
• InChIKey: XWPFMVUGKIJWQK-SINGNXGNSA-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 hexanoate
• 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 hexanoate

Database IDs

• PubChem SID: 164266812
• PubChem CID: 11876518

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: 19.65737
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.312693
• LogD (pH = 7.4): 6.312693
• Log P: 6.312693
• Molar Refractivity: 121.364 cm^3
• Polarizability: 48.141815 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds