ChemSpider 2D Image | 2-(3,4-Dihydroxyphenyl)-7-hydroxy-3-({6-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-beta-D-allopyranosyl}oxy)-5-chromeniumyl 6-O-(carboxyacetyl)-beta-D-allopyranoside | C39H39O21

2-(3,4-Dihydroxyphenyl)-7-hydroxy-3-({6-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-β-D-allopyranosyl}oxy)-5-chromeniumyl 6-O-(carboxyacetyl)-β-D-allopyranoside

  • Molecular FormulaC39H39O21
  • Average mass843.714 Da
  • Monoisotopic mass843.197815 Da
  • ChemSpider ID10145773

  • Charge - Charge

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

2-(3,4-Dihydroxyphenyl)-7-hydroxy-3-({6-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-β-D-allopyranosyl}oxy)-5-chromeniumyl 6-O-(carboxyacetyl)-β-D-allopyranoside [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-7-hydroxy-3-({6-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-β-D-allopyranosyl}oxy)-5-chromeniumyl-6-O-(carboxyacetyl)-β-D-allopyranosid [German] [ACD/IUPAC Name]
6-O-(2-Carboxyacétyl)-β-D-allopyranoside de 2-(3,4-dihydroxyphényl)-7-hydroxy-3-({6-O-[(2E)-3-(4-hydroxyphényl)-2-propenoyl]-β-D-allopyranosyl}oxy)-5-chroméniumyle [French] [ACD/IUPAC Name]
β-D-Allopyranoside, 2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-β-D-allopyranosyl]oxy]-1-benzopyrylium-5-yl, 6-(2-carboxyacetate) [ACD/Index Name]
Malonyl shisonin

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

Density:
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Index of Refraction:
Molar Refractivity:
#H bond acceptors: 21
#H bond donors: 11
#Freely Rotating Bonds: 15
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 342 Å2
Polarizability:
Surface Tension:
Molar Volume:

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