ChemSpider 2D Image | 7-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-beta-D-glucopyranoside | C33H38O20

7-(β-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-β-D-glucopyranoside

  • Molecular FormulaC33H38O20
  • Average mass754.643 Da
  • Monoisotopic mass754.195618 Da
  • ChemSpider ID103884561
  • defined stereocentres - 10 of 11 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

157407-85-7 [RN]
4H-1-Benzopyran-4-one, 3-[[6-O-(4-carboxy-3-hydroxy-3-methyl-1-oxobutyl)-β-D-glucopyranosyl]oxy]-7-(β-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-
6-O-(4-Carboxy-3-hydroxy-3-méthylbutanoyl)-β-D-glucopyranoside de 7-(β-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphényl)-4-oxo-4H-chromén-3-yle [French] [ACD/IUPAC Name]
7-(β-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-β-D-glucopyranoside [ACD/IUPAC Name]
7-(β-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl-6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside, 7-(β-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl, 6-(4-carboxy-3-hydroxy-3-methylbutanoate) [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 1135.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 175.4±3.0 kJ/mol
Flash Point: 356.7±27.8 °C
Index of Refraction: 1.723
Molar Refractivity: 169.5±0.4 cm3
#H bond acceptors: 20
#H bond donors: 11
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: -1.00
ACD/LogD (pH 5.5): -2.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 329 Å2
Polarizability: 67.2±0.5 10-24cm3
Surface Tension: 116.3±5.0 dyne/cm
Molar Volume: 427.6±5.0 cm3

Click to predict properties on the Chemicalize site






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