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

• ChemBase ID: 210394
• Molecular Formular: C24H36O3
• Molecular Mass: 372.54084
• Monoisotopic Mass: 372.26644501
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@@H](OC(=O)C)CC4)CC3)C)CC2)CC(=C1C(=O)C)C)C
• Canonical SMILES: CC(=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)C
• InChI: InChI=1S/C24H36O3/c1-14-12-21-19-7-6-17-13-18(27-16(3)26)8-10-23(17,4)20(19)9-11-24(21,5)22(14)15(2)25/h17-21H,6-13H2,1-5H3/t17-,18-,19+,20-,21-,23-,24-/m0/s1
• InChIKey: PRWWYYCTGGYLJU-QQIKKZTESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266304
• PubChem CID: 11876468

CALCULATED PROPERTIES

• Acid pKa: 19.576128
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5218124
• LogD (pH = 7.4): 4.5218124
• Log P: 4.5218124
• Molar Refractivity: 107.2161 cm^3
• Polarizability: 42.612507 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds