ChemSpider 2D Image | 5-{(E)-2-[(2S,3R,4S)-2-(beta-D-Glucopyranosyloxy)-5-(methoxycarbonyl)-3-vinyl-3,4-dihydro-2H-pyran-4-yl]vinyl}-1-(2-hydroxyethyl)-3-pyridiniumcarboxylate | C25H31NO12

5-{(E)-2-[(2S,3R,4S)-2-(β-D-Glucopyranosyloxy)-5-(methoxycarbonyl)-3-vinyl-3,4-dihydro-2H-pyran-4-yl]vinyl}-1-(2-hydroxyethyl)-3-pyridiniumcarboxylate

  • Molecular FormulaC25H31NO12
  • Average mass537.513 Da
  • Monoisotopic mass537.184631 Da
  • ChemSpider ID23340728

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

5-{(E)-2-[(2S,3R,4S)-2-(β-D-Glucopyranosyloxy)-5-(methoxycarbonyl)-3-vinyl-3,4-dihydro-2H-pyran-4-yl]vinyl}-1-(2-hydroxyethyl)-3-pyridiniumcarboxylat [German] [ACD/IUPAC Name]
5-{(E)-2-[(2S,3R,4S)-2-(β-D-Glucopyranosyloxy)-5-(methoxycarbonyl)-3-vinyl-3,4-dihydro-2H-pyran-4-yl]vinyl}-1-(2-hydroxyethyl)-3-pyridiniumcarboxylate [ACD/IUPAC Name]
5-{(E)-2-[(2S,3R,4S)-2-(β-D-Glucopyranosyloxy)-5-(méthoxycarbonyl)-3-vinyl-3,4-dihydro-2H-pyran-4-yl]vinyl}-1-(2-hydroxyéthyl)-3-pyridiniumcarboxylate [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (2S,3R,4S)-4-[(E)-2-[5-carboxy-1-(2-hydroxyethyl)-3-pyridiniumyl]ethenyl]-3-ethenyl-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-2-yl, inner salt [ACD/Index Name]
5-{(E)-2-[(2S,3R,4S)-3-ethenyl-2-(β-D-glucopyranosyloxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]ethenyl}-1-(2-hydroxyethyl)pyridinium-3-carboxylate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL465690/
Lonijaposide B

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -6.95
ACD/LogD (pH 5.5): -4.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 199 Å2
Polarizability:
Surface Tension:
Molar Volume:

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