3-(3,4-dihydroxyphenyl)-2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid

• ChemBase ID: 203191
• Molecular Formular: C26H25NO8
• Molecular Mass: 479.4786
• Monoisotopic Mass: 479.15801677
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NC(C(=O)O)Cc1cc(c(cc1)O)O
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(c(c1)O)O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C26H25NO8/c1-12-14(3)34-22-11-23-18(10-17(12)22)13(2)16(26(33)35-23)5-7-24(30)27-19(25(31)32)8-15-4-6-20(28)21(29)9-15/h4,6,9-11,19,28-29H,5,7-8H2,1-3H3,(H,27,30)(H,31,32)
• InChIKey: RGIHJCVIHAJYPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydroxyphenyl)-2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid
• IUPAC Traditional name: 3-(3,4-dihydroxyphenyl)-2-(3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)propanoic acid

Database IDs

• PubChem SID: 164259101
• PubChem CID: 3794428

CALCULATED PROPERTIES

• Acid pKa: 3.2148128
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.1685083
• LogD (pH = 7.4): -0.01638459
• Log P: 3.4319832
• Molar Refractivity: 125.9653 cm^3
• Polarizability: 49.05593 Å^3
• Polar Surface Area: 146.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds