3-(5-hydroxy-1H-indol-3-yl)-2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid

• ChemBase ID: 208804
• Molecular Formular: C28H26N2O7
• Molecular Mass: 502.51524
• Monoisotopic Mass: 502.17400118
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C(=O)O)Cc1c3c([nH]c1)ccc(c3)O)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C28H26N2O7/c1-12-15(4)36-25-14(3)26-19(9-18(12)25)13(2)20(28(35)37-26)10-24(32)30-23(27(33)34)7-16-11-29-22-6-5-17(31)8-21(16)22/h5-6,8-9,11,23,29,31H,7,10H2,1-4H3,(H,30,32)(H,33,34)
• InChIKey: SEKUYPXFNNPCDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-hydroxy-1H-indol-3-yl)-2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid
• IUPAC Traditional name: 3-(5-hydroxy-1H-indol-3-yl)-2-(2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)propanoic acid

Database IDs

• PubChem SID: 164264714
• PubChem CID: 4834762

CALCULATED PROPERTIES

• Acid pKa: 3.4772692
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.8896062
• LogD (pH = 7.4): 0.5181133
• Log P: 3.9031632
• Molar Refractivity: 135.5111 cm^3
• Polarizability: 53.53352 Å^3
• Polar Surface Area: 141.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds