(2S)-3-(4-hydroxyphenyl)-2-(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid

• ChemBase ID: 207730
• Molecular Formular: C31H27NO7
• Molecular Mass: 525.54858
• Monoisotopic Mass: 525.17875221
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C)N[C@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C31H27NO7/c1-16-22-14-24-27(20-7-5-4-6-8-20)18(3)38-29(24)17(2)28(22)39-31(37)23(16)15-26(34)32-25(30(35)36)13-19-9-11-21(33)12-10-19/h4-12,14,25,33H,13,15H2,1-3H3,(H,32,34)(H,35,36)/t25-/m0/s1
• InChIKey: ZINASLPCBZNGFT-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxyphenyl)-2-(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid
• IUPAC Traditional name: (2S)-3-(4-hydroxyphenyl)-2-(2-{2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)propanoic acid

Database IDs

• PubChem SID: 164263640
• PubChem CID: 1780732

CALCULATED PROPERTIES

• Acid pKa: 3.3576066
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.810106
• LogD (pH = 7.4): 1.5215784
• Log P: 4.9382052
• Molar Refractivity: 144.5196 cm^3
• Polarizability: 57.514984 Å^3
• Polar Surface Area: 126.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds