[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-({2-[4-(acetyloxy)phenyl]-5,7-dihydroxy-4-oxo-4H-chromen-3-yl}oxy)oxan-2-yl]methyl acetate

• ChemBase ID: 305227
• Molecular Formular: C31H30O16
• Molecular Mass: 658.5603
• Monoisotopic Mass: 658.15338488
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)c1ccc(cc1)OC(=O)C)O)O
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)OC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C31H30O16/c1-13(32)40-12-23-27(42-15(3)34)29(43-16(4)35)30(44-17(5)36)31(46-23)47-28-25(39)24-21(38)10-19(37)11-22(24)45-26(28)18-6-8-20(9-7-18)41-14(2)33/h6-11,23,27,29-31,37-38H,12H2,1-5H3/t23-,27-,29+,30-,31+/m1/s1
• InChIKey: NNESUSABEIWBDS-BVQNXLTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-({2-[4-(acetyloxy)phenyl]-5,7-dihydroxy-4-oxo-4H-chromen-3-yl}oxy)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-({2-[4-(acetyloxy)phenyl]-5,7-dihydroxy-4-oxochromen-3-yl}oxy)oxan-2-yl]methyl acetate
• Synonyms: NPD-N; Astragalin 4',2",3",4",6"-pentaacetate

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• Acid pKa: 6.3753014
• H Acceptors: 11
• H Donor: 2
• LogD (pH = 5.5): 1.7799909
• LogD (pH = 7.4): 0.70803505
• Log P: 1.8340579
• Molar Refractivity: 153.0521 cm^3
• Polarizability: 60.79774 Å^3
• Polar Surface Area: 216.72 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder