ChemSpider 2D Image | 5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl 2-O-{2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]-beta-D-threo-hexopyranuronosyl}-beta-D-threo-hexopyranosiduronic acid | C38H36O21

5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl 2-O-{2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]-β-D-threo-hexopyranuronosyl}-β-D-threo-hexopyranosiduronic acid

  • Molecular FormulaC38H36O21
  • Average mass828.680 Da
  • Monoisotopic mass828.174927 Da
  • ChemSpider ID24843816

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 10 defined stereocentres

More details:

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

4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[[2-O-[2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]-β-D-threo-hexopyranuronosyl]-β-D-threo-hexopyranuronosyl]oxy] - [ACD/Index Name]
5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl 2-O-{2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]-β-D-threo-hexopyranuronosyl}-β-D-threo-hexopyranosiduronic acid [ACD/IUPAC Name]
5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl-2-O-{2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]-β-D-threo-hexopyranuronosyl}-β-D-threo-hexopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide 2-O-{2-O-[(2E)-3-(4-hydroxy-3-méthoxyphényl)-2-propenoyl]-β-D-thréo-hexopyranuronosyl}-β-D-thréo-hexopyranosiduronique de 5-hydroxy-2-(4-hydroxy-3-méthoxyphényl)-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 1152.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 178.2±3.0 kJ/mol
Flash Point: 354.8±27.8 °C
Index of Refraction: 1.733
Molar Refractivity: 190.2±0.4 cm3
#H bond acceptors: 21
#H bond donors: 9
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 3.40
ACD/LogD (pH 5.5): -3.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 324 Å2
Polarizability: 75.4±0.5 10-24cm3
Surface Tension: 110.2±5.0 dyne/cm
Molar Volume: 475.1±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement