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

• ChemBase ID: 193839
• Molecular Formular: C33H32N2O8
• Molecular Mass: 584.61578
• Monoisotopic Mass: 584.21586599
• SMILES: C12=C(CC(CC2=Nc2c(N(C1c1ccc(C(=O)OC)cc1)C(=O)CCC(=O)O)cccc2)c1cc(c(cc1)OC)OC)O
• Canonical SMILES: COC(=O)c1ccc(cc1)C1C2=C(O)CC(CC2=Nc2c(N1C(=O)CCC(=O)O)cccc2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C33H32N2O8/c1-41-27-13-12-21(18-28(27)42-2)22-16-24-31(26(36)17-22)32(19-8-10-20(11-9-19)33(40)43-3)35(29(37)14-15-30(38)39)25-7-5-4-6-23(25)34-24/h4-13,18,22,32,36H,14-17H2,1-3H3,(H,38,39)
• InChIKey: MTMQDVRIZDKYER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249749
• PubChem CID: 4586871

CALCULATED PROPERTIES

• Acid pKa: 3.8676283
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.6321166
• LogD (pH = 7.4): 0.94869274
• Log P: 4.274215
• Molar Refractivity: 160.7534 cm^3
• Polarizability: 60.519756 Å^3
• Polar Surface Area: 134.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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