N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-6-(hydroxymethyl)oxan-3-yl]acetamide

• ChemBase ID: 211488
• Molecular Formular: C23H23NO9
• Molecular Mass: 457.43002
• Monoisotopic Mass: 457.13728132
• SMILES: [C@@H]1([C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)Oc1cc2c(c(=O)cc(o2)c2ccccc2)c(c1)O)NC(=O)C
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C23H23NO9/c1-11(26)24-20-22(30)21(29)18(10-25)33-23(20)31-13-7-14(27)19-15(28)9-16(32-17(19)8-13)12-5-3-2-4-6-12/h2-9,18,20-23,25,27,29-30H,10H2,1H3,(H,24,26)/t18-,20-,21-,22-,23-/m1/s1
• InChIKey: KCISTTKKOUVKBR-OKKOYFSCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC Traditional name: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]-6-(hydroxymethyl)oxan-3-yl]acetamide

Database IDs

• PubChem SID: 164267398
• PubChem CID: 16403895

CALCULATED PROPERTIES

• Acid pKa: 8.515363
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): 0.45373538
• LogD (pH = 7.4): 0.4223391
• Log P: 0.45415115
• Molar Refractivity: 114.1787 cm^3
• Polarizability: 44.450684 Å^3
• Polar Surface Area: 154.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds