ChemSpider 2D Image | 6-O-{[(2S,3R,4S)-4-[4-(beta-D-Glucopyranosyloxy)-3-methoxybenzyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)tetrahydro-3-furanyl]methyl}-beta-D-fructofuranosyl alpha-D-glucopyranoside | C38H54O22

6-O-{[(2S,3R,4S)-4-[4-(β-D-Glucopyranosyloxy)-3-methoxybenzyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)tetrahydro-3-furanyl]methyl}-β-D-fructofuranosyl α-D-glucopyranoside

  • Molecular FormulaC38H54O22
  • Average mass862.822 Da
  • Monoisotopic mass862.310669 Da
  • ChemSpider ID10213110

  • defined stereocentres - 17 of 17 defined stereocentres

More details:

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

6-O-{[(2S,3R,4S)-4-[4-(β-D-Glucopyranosyloxy)-3-methoxybenzyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)tetrahydro-3-furanyl]methyl}-β-D-fructofuranosyl α-D-glucopyranoside [ACD/IUPAC Name]
6-O-{[(2S,3R,4S)-4-[4-(β-D-Glucopyranosyloxy)-3-methoxybenzyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)tetrahydro-3-furanyl]methyl}-β-D-fructofuranosyl-α-D-glucopyranosid [German] [ACD/IUPAC Name]
α-D-Glucopyranoside de 6-O-{[(2S,3R,4S)-4-[4-(β-D-glucopyranosyloxy)-3-méthoxybenzyl]-4-hydroxy-2-(4-hydroxy-3-méthoxyphényl)tétrahydro-3-furanyl]méthyl}-β-D-fructofuranosyle [French] [ACD/IUPAC Name]
α-D-Glucopyranoside, 6-O-[[(2S,3R,4S)-4-[[4-(β-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]tetrahydro-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-furanyl]methyl]-β-D-fructofuranosyl [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL501388/

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

Density: 1.7±0.1 g/cm3
Boiling Point: 1114.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 171.7±3.0 kJ/mol
Flash Point: 627.7±34.3 °C
Index of Refraction: 1.690
Molar Refractivity: 199.0±0.4 cm3
#H bond acceptors: 22
#H bond donors: 13
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: -3.80
ACD/LogD (pH 5.5): -3.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 346 Å2
Polarizability: 78.9±0.5 10-24cm3
Surface Tension: 103.3±5.0 dyne/cm
Molar Volume: 520.9±5.0 cm3

Click to predict properties on the Chemicalize site


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