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

• ChemBase ID: 305228
• 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)C)c1ccc(c(c1)OC(=O)C)OC(=O)C)O)O
• Canonical SMILES: CC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C31H30O16/c1-12-26(43-15(4)34)29(44-16(5)35)30(45-17(6)36)31(40-12)47-28-25(39)24-20(38)10-19(37)11-23(24)46-27(28)18-7-8-21(41-13(2)32)22(9-18)42-14(3)33/h7-12,26,29-31,37-38H,1-6H3/t12-,26-,29+,30+,31-/m0/s1
• InChIKey: QYUCLGYCDLAQJS-MFGAOPCJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• Acid pKa: 6.3752637
• H Acceptors: 11
• H Donor: 2
• LogD (pH = 5.5): 1.993032
• LogD (pH = 7.4): 0.921041
• Log P: 2.0471034
• Molar Refractivity: 153.4893 cm^3
• Polarizability: 60.778923 Å^3
• Polar Surface Area: 216.72 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder