ChemSpider 2D Image | 3-({4-O-[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]-3-O-(beta-D-erythro-hexopyranosyl)-beta-D-glycero-hexopyranosyl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-deoxy-alpha-L-erythro-hexo pyranoside | C42H46O23

3-({4-O-[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]-3-O-(β-D-erythro-hexopyranosyl)-β-D-glycero-hexopyranosyl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-deoxy-α-L-erythro-hexo pyranoside

  • Molecular FormulaC42H46O23
  • Average mass918.801 Da
  • Monoisotopic mass918.242981 Da
  • ChemSpider ID24844565

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 15 defined stereocentres

More details:

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

3-({4-O-[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]-3-O-(β-D-erythro-hexopyranosyl)-β-D-glycero-hexopyranosyl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-deoxy-α-L-erythro-hexo pyranoside [ACD/IUPAC Name]
3-({4-O-[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]-3-O-(β-D-erythro-hexopyranosyl)-β-D-glycero-hexopyranosyl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl-6-desoxy-α-L-erythro-hex opyranosid [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 7-[(6-deoxy-α-L-erythro-hexopyranosyl)oxy]-3-[[4-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-3-O-β-D-erythro-hexopyranosyl-β-D-glycero-hexopyranosyl]oxy]-5-hy droxy-2-(4-hydroxyphenyl)- [ACD/Index Name]
6-Désoxy-α-L-érythro-hexopyranoside de 3-({4-O-[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]-3-O-(β-D-érythro-hexopyranosyl)-β-D-glycéro-hexopyranosyl}oxy)-5-hydroxy-2-(4-hydroxyphényl)-4-oxo-4 H-chromén-7-yle [French] [ACD/IUPAC Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 1223.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 190.5±3.0 kJ/mol
Flash Point: 366.2±27.8 °C
Index of Refraction: 1.755
Molar Refractivity: 212.3±0.4 cm3
#H bond acceptors: 23
#H bond donors: 13
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 0.54
ACD/LogD (pH 5.5): -1.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.68
ACD/LogD (pH 7.4): -2.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 371 Å2
Polarizability: 84.1±0.5 10-24cm3
Surface Tension: 119.8±5.0 dyne/cm
Molar Volume: 518.6±5.0 cm3

Click to predict properties on the Chemicalize site


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