ChemSpider 2D Image | (1S)-1,5-Anhydro-1-(2-[4-(beta-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]oxy}-4-oxo-4H-chromen-6-yl)-D-glucitol | C38H40O19

(1S)-1,5-Anhydro-1-(2-[4-(β-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]oxy}-4-oxo-4H-chromen-6-yl)-D-glucitol

  • Molecular FormulaC38H40O19
  • Average mass800.713 Da
  • Monoisotopic mass800.216370 Da
  • ChemSpider ID9938960

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 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-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]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-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]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-{[(2E)-3-(4-hydroxy-3,5-diméthoxyphényl)-2-propenoyl]oxy}-4-oxo-4H-chromén-6-yl)-D-glucitol [French] [ACD/IUPAC Name]
D-Glucitol, 1,5-anhydro-1-C-[2-[4-(β-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-[[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl]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: 1033.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 158.2±3.0 kJ/mol
Flash Point: 317.8±27.8 °C
Index of Refraction: 1.700
Molar Refractivity: 193.1±0.3 cm3
#H bond acceptors: 19
#H bond donors: 10
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 0.29
ACD/LogD (pH 5.5): -0.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.90
ACD/LogD (pH 7.4): -2.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 301 Å2
Polarizability: 76.5±0.5 10-24cm3
Surface Tension: 86.6±3.0 dyne/cm
Molar Volume: 499.5±3.0 cm3

Click to predict properties on the Chemicalize site


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