ChemSpider 2D Image | (1S,5xi)-1,5-Anhydro-6-O-beta-D-glucopyranosyl-1-[5-hydroxy-7-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]oxy}-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-xylo-hexitol | C38H40O19

(1S,5ξ)-1,5-Anhydro-6-O-β-D-glucopyranosyl-1-[5-hydroxy-7-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]oxy}-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-xylo-hexitol

  • Molecular FormulaC38H40O19
  • Average mass800.713 Da
  • Monoisotopic mass800.216370 Da
  • ChemSpider ID9368719

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(1S,5ξ)-1,5-Anhydro-6-O-β-D-glucopyranosyl-1-[5-hydroxy-7-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]oxy}-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-xylo-hexitol [ACD/IUPAC Name]
(1S,5ξ)-1,5-Anhydro-6-O-β-D-glucopyranosyl-1-[5-hydroxy-7-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]oxy}-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-xylo-hexitol [German] [ACD/IUPAC Name]
(1S,5ξ)-1,5-Anhydro-6-O-β-D-glucopyranosyl-1-[5-hydroxy-7-{[(2E)-3-(4-hydroxy-3,5-diméthoxyphényl)-2-propenoyl]oxy}-2-(4-hydroxyphényl)-4-oxo-4H-chromén-6-yl]-D-xylo-hexitol [French] [ACD/IUPAC Name]
D-xylo-Heξtol, 1,5-anhydro-6-O-β-D-glucopyranosyl-1-C-[5-hydroxy-7-[[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl]oxy]-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-6-yl]-, (1S,5ξ)- [ACD/Index 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: 1037.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 159.0±3.0 kJ/mol
Flash Point: 319.3±27.8 °C
Index of Refraction: 1.736
Molar Refractivity: 189.8±0.4 cm3
#H bond acceptors: 19
#H bond donors: 10
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -0.07
ACD/LogD (pH 5.5): -0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.28
ACD/LogD (pH 7.4): -2.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 301 Å2
Polarizability: 75.2±0.5 10-24cm3
Surface Tension: 108.1±5.0 dyne/cm
Molar Volume: 472.6±5.0 cm3

Click to predict properties on the Chemicalize site


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