4-oxo-4-[12-oxo-14-phenyl-10-(3,4,5-trimethoxyphenyl)-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7-tetraen-9-yl]butanoic acid

• ChemBase ID: 189127
• Molecular Formular: C32H32N2O7
• Molecular Mass: 556.60568
• Monoisotopic Mass: 556.22095137
• SMILES: C12=C(Nc3c(N(C1c1cc(c(c(c1)OC)OC)OC)C(=O)CCC(=O)O)cccc3)CC(CC2=O)c1ccccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1C2=C(Nc3c(N1C(=O)CCC(=O)O)cccc3)CC(CC2=O)c1ccccc1
• InChI: InChI=1S/C32H32N2O7/c1-39-26-17-21(18-27(40-2)32(26)41-3)31-30-23(15-20(16-25(30)35)19-9-5-4-6-10-19)33-22-11-7-8-12-24(22)34(31)28(36)13-14-29(37)38/h4-12,17-18,20,31,33H,13-16H2,1-3H3,(H,37,38)
• InChIKey: MNVGOQCVRBJFQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-[12-oxo-14-phenyl-10-(3,4,5-trimethoxyphenyl)-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7-tetraen-9-yl]butanoic acid
• IUPAC Traditional name: 4-oxo-4-[12-oxo-14-phenyl-10-(3,4,5-trimethoxyphenyl)-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7-tetraen-9-yl]butanoic acid

Database IDs

• PubChem SID: 164245037
• PubChem CID: 3326754

CALCULATED PROPERTIES

• Acid pKa: 3.7235913
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.6126783
• LogD (pH = 7.4): -0.90765655
• Log P: 3.3856103
• Molar Refractivity: 154.4362 cm^3
• Polarizability: 58.56159 Å^3
• Polar Surface Area: 114.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: 2 Isomers (4:3)
• Classification: Derivatives & analogs of Natural Compounds