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

• ChemBase ID: 191735
• Molecular Formular: C30H30N2O8
• Molecular Mass: 546.5678
• Monoisotopic Mass: 546.20021593
• SMILES: C12=C(Nc3c(N(C1c1cc(c(c(c1)OC)OC)OC)C(=O)CCC(=O)O)cccc3)CC(c1occc1)CC2=O
• Canonical SMILES: COc1c(OC)cc(cc1OC)C1C2=C(CC(CC2=O)c2ccco2)Nc2c(N1C(=O)CCC(=O)O)cccc2
• InChI: InChI=1S/C30H30N2O8/c1-37-24-15-18(16-25(38-2)30(24)39-3)29-28-20(13-17(14-22(28)33)23-9-6-12-40-23)31-19-7-4-5-8-21(19)32(29)26(34)10-11-27(35)36/h4-9,12,15-17,29,31H,10-11,13-14H2,1-3H3,(H,35,36)
• InChIKey: YHQQUHQUFYMXJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[14-(furan-2-yl)-12-oxo-10-(3,4,5-trimethoxyphenyl)-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)-12-oxo-10-(3,4,5-trimethoxyphenyl)-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: 164247645
• PubChem CID: 4212239

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.5918866
• LogD (pH = 7.4): -0.9279123
• Log P: 2.3679032
• Molar Refractivity: 146.9041 cm^3
• Polarizability: 55.475735 Å^3
• Polar Surface Area: 127.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Acid pKa: 3.7235887
• H Acceptors: 8
• H Donor: 2

PROPERTIES

Product Information

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