(3S)-2-(2-{[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 212463
• Molecular Formular: C30H27NO9
• Molecular Mass: 545.53668
• Monoisotopic Mass: 545.16858145
• SMILES: N1([C@@H](Cc2c(C1)cccc2)C(=O)O)C(=O)COc1cc2c(C(=O)/C(=C/c3c(cc(c(c3)OC)OC)OC)/O2)cc1
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N1Cc2ccccc2C[C@H]1C(=O)O)OC
• InChI: InChI=1S/C30H27NO9/c1-36-23-14-26(38-3)25(37-2)11-19(23)12-27-29(33)21-9-8-20(13-24(21)40-27)39-16-28(32)31-15-18-7-5-4-6-17(18)10-22(31)30(34)35/h4-9,11-14,22H,10,15-16H2,1-3H3,(H,34,35)/b27-12-/t22-/m0/s1
• InChIKey: HUVUREKDBGDKOK-GPBZHFFBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-2-(2-{[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: (3S)-2-(2-{[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy}acetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Database IDs

• PubChem SID: 164268373
• PubChem CID: 16404473

CALCULATED PROPERTIES

• Acid pKa: 3.232474
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 0.89755064
• LogD (pH = 7.4): -0.29526874
• Log P: 3.1442833
• Molar Refractivity: 144.3514 cm^3
• Polarizability: 55.195312 Å^3
• Polar Surface Area: 120.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds