4-{[(2S,7S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-13-en-5-yl]oxy}-4-oxobutanoic acid

• ChemBase ID: 190328
• Molecular Formular: C25H36O5
• Molecular Mass: 416.55034
• Monoisotopic Mass: 416.25627425
• SMILES: [C@]12(C(=CCC1C1C([C@@]3([C@H](CC(OC(=O)CCC(=O)O)CC3)CC1)C)CC2)C(=O)C)C
• Canonical SMILES: O=C(OC1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CC=C2C(=O)C)C)C)CCC(=O)O
• InChI: InChI=1S/C25H36O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h6,16-18,20-21H,4-5,7-14H2,1-3H3,(H,27,28)/t16-,17?,18?,20?,21?,24-,25+/m0/s1
• InChIKey: ISWWOVSADRRNCB-CWUTVWNISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2S,7S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-13-en-5-yl]oxy}-4-oxobutanoic acid
• IUPAC Traditional name: 4-{[(2S,7S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-13-en-5-yl]oxy}-4-oxobutanoic acid

Database IDs

• PubChem SID: 164246238
• PubChem CID: 16397497

CALCULATED PROPERTIES

• Acid pKa: 4.110753
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.699829
• LogD (pH = 7.4): 1.011165
• Log P: 4.103314
• Molar Refractivity: 113.8274 cm^3
• Polarizability: 44.979996 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds