6-[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-2-oxo-4-[(2E)-3-phenylprop-2-enoyl]-2,5-dihydro-1H-pyrrol-1-yl]hexanoic acid

• ChemBase ID: 191883
• Molecular Formular: C26H27NO7
• Molecular Mass: 465.49508
• Monoisotopic Mass: 465.17875221
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)O)OC)CCCCCC(=O)O)O)C(=O)/C=C/c1ccccc1
• Canonical SMILES: COc1cc(ccc1O)C1N(CCCCCC(=O)O)C(=O)C(=C1C(=O)/C=C/c1ccccc1)O
• InChI: InChI=1S/C26H27NO7/c1-34-21-16-18(12-14-19(21)28)24-23(20(29)13-11-17-8-4-2-5-9-17)25(32)26(33)27(24)15-7-3-6-10-22(30)31/h2,4-5,8-9,11-14,16,24,28,32H,3,6-7,10,15H2,1H3,(H,30,31)/b13-11+
• InChIKey: KDTJYVNCZPNRAZ-ACCUITESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-2-oxo-4-[(2E)-3-phenylprop-2-enoyl]-2,5-dihydro-1H-pyrrol-1-yl]hexanoic acid
• IUPAC Traditional name: 6-[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-2-oxo-4-[(2E)-3-phenylprop-2-enoyl]-5H-pyrrol-1-yl]hexanoic acid

Database IDs

• PubChem SID: 164247793
• PubChem CID: 5346583

CALCULATED PROPERTIES

• Acid pKa: 4.0470095
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.1416156
• LogD (pH = 7.4): -0.057385936
• Log P: 3.6190495
• Molar Refractivity: 127.4957 cm^3
• Polarizability: 48.285984 Å^3
• Polar Surface Area: 124.37 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds