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

• ChemBase ID: 208175
• Molecular Formular: C29H28N2O7
• Molecular Mass: 516.54182
• Monoisotopic Mass: 516.18965125
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C(=O)O)Cc1c3c([nH]c1)ccc(c3)O)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C29H28N2O7/c1-13-16(4)37-26-15(3)27-21(11-20(13)26)14(2)19(29(36)38-27)6-8-25(33)31-24(28(34)35)9-17-12-30-23-7-5-18(32)10-22(17)23/h5,7,10-12,24,30,32H,6,8-9H2,1-4H3,(H,31,33)(H,34,35)
• InChIKey: OMKQWZVVMLVXAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264085
• PubChem CID: 4834077

CALCULATED PROPERTIES

• Acid pKa: 3.501568
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.357507
• LogD (pH = 7.4): 0.9698101
• Log P: 4.3477316
• Molar Refractivity: 140.1121 cm^3
• Polarizability: 55.373554 Å^3
• Polar Surface Area: 141.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds