(2S,7S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-13-en-5-yl butanoate

• ChemBase ID: 190533
• Molecular Formular: C25H38O3
• Molecular Mass: 386.56742
• Monoisotopic Mass: 386.28209508
• SMILES: [C@]12(C(=CCC1C1C([C@@]3([C@H](CC(OC(=O)CCC)CC3)CC1)C)CC2)C(=O)C)C
• Canonical SMILES: CCCC(=O)OC1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CC=C2C(=O)C)C)C
• InChI: InChI=1S/C25H38O3/c1-5-6-23(27)28-18-11-13-24(3)17(15-18)7-8-19-21-10-9-20(16(2)26)25(21,4)14-12-22(19)24/h9,17-19,21-22H,5-8,10-15H2,1-4H3/t17-,18?,19?,21?,22?,24-,25+/m0/s1
• InChIKey: XMMKRJBCWGTPOS-PMPRLLBLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246443
• PubChem CID: 16397550

CALCULATED PROPERTIES

• Acid pKa: 19.65737
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.4235554
• LogD (pH = 7.4): 5.4235554
• Log P: 5.4235554
• Molar Refractivity: 112.162 cm^3
• Polarizability: 44.455315 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds