ChemSpider 2D Image | 6-β-D-Glucopyranosyl-2-[4-(β-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-[[6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]oxy]-4H-1-benzopyran-4-one | C44H50O24

6-β-D-Glucopyranosyl-2-[4-(β-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-[[6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]oxy]-4H-1-benzopyran-4-one

  • Molecular FormulaC44H50O24
  • Average mass962.853 Da
  • Monoisotopic mass962.269226 Da
  • ChemSpider ID8899930

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 15 of 15 defined stereocentres

More details:

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

(1S)-1,5-Anhydro-1-{2-[4-(β-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-({6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]-β-D-glucopyranosyl}oxy)-4-oxo-4H-chromen-6-yl}-D-glucitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-{2-[4-(β-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-({6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]-β-D-glucopyranosyl}oxy)-4-oxo-4H-chromen-6-yl}-D-glucitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-{2-[4-(β-D-glucopyranosyloxy)phényl]-5-hydroxy-7-({6-O-[(2E)-3-(4-hydroxy-3,5-diméthoxyphényl)-2-propenoyl]-β-D-glucopyranosyl}oxy)-4-oxo-4H-chromén-6-yl}-D-glucitol [French] [ACD/IUPAC Name]
212271-13-1 [RN]
6-β-D-Glucopyranosyl-2-[4-(β-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-[[6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]oxy]-4H-1-benzopyran-4-one
D-Glucitol, 1,5-anhydro-1-C-[2-[4-(β-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-[[6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]oxy]-4-oxo-4H-1-benzopyran-6-yl ]-, (1S)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 1189.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 184.6±3.0 kJ/mol
Flash Point: 351.1±27.8 °C
Index of Refraction: 1.699
Molar Refractivity: 226.9±0.3 cm3
#H bond acceptors: 24
#H bond donors: 13
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: -1.03
ACD/LogD (pH 5.5): -2.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.13
ACD/LogD (pH 7.4): -3.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 380 Å2
Polarizability: 90.0±0.5 10-24cm3
Surface Tension: 91.1±3.0 dyne/cm
Molar Volume: 587.9±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement