methyl (2R)-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}acetamido)-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 181168
• Molecular Formular: C31H26N2O9
• Molecular Mass: 570.54614
• Monoisotopic Mass: 570.16383042
• SMILES: c1(=O)c2c(occ1c1cc3c(OCCO3)cc1)cc(cc2O)OCC(=O)N[C@@H](C(=O)OC)Cc1c[nH]c2c1cccc2
• Canonical SMILES: COC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)COc1cc(O)c2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C31H26N2O9/c1-38-31(37)23(10-18-14-32-22-5-3-2-4-20(18)22)33-28(35)16-41-19-12-24(34)29-27(13-19)42-15-21(30(29)36)17-6-7-25-26(11-17)40-9-8-39-25/h2-7,11-15,23,32,34H,8-10,16H2,1H3,(H,33,35)/t23-/m1/s1
• InChIKey: VUOFIHCZMOIBFY-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}acetamido)-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: methyl (2R)-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxy}acetamido)-3-(1H-indol-3-yl)propanoate

Database IDs

• PubChem SID: 164237078
• PubChem CID: 5572612

CALCULATED PROPERTIES

• Acid pKa: 8.515763
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 3.881496
• LogD (pH = 7.4): 3.850128
• Log P: 3.881911
• Molar Refractivity: 148.9983 cm^3
• Polarizability: 58.70657 Å^3
• Polar Surface Area: 145.41 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds