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

• ChemBase ID: 192678
• Molecular Formular: C29H26N2O7
• Molecular Mass: 514.52594
• Monoisotopic Mass: 514.17400118
• SMILES: C12=C(Nc3c(N(C1c1ccc(C(=O)OC)cc1)C(=O)CCC(=O)O)cccc3)CC(c1occc1)CC2=O
• Canonical SMILES: COC(=O)c1ccc(cc1)C1C2=C(CC(CC2=O)c2ccco2)Nc2c(N1C(=O)CCC(=O)O)cccc2
• InChI: InChI=1S/C29H26N2O7/c1-37-29(36)18-10-8-17(9-11-18)28-27-21(15-19(16-23(27)32)24-7-4-14-38-24)30-20-5-2-3-6-22(20)31(28)25(33)12-13-26(34)35/h2-11,14,19,28,30H,12-13,15-16H2,1H3,(H,34,35)
• InChIKey: KMASJEGKTCPBQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248588
• PubChem CID: 3553805

CALCULATED PROPERTIES

• Acid pKa: 4.013069
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3474555
• LogD (pH = 7.4): -0.30713493
• Log P: 2.844394
• Molar Refractivity: 139.5398 cm^3
• Polarizability: 52.322952 Å^3
• Polar Surface Area: 126.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds