ChemSpider 2D Image | Methyl (3E,4S)-3-ethylidene-2-{[6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-3,4-dihydro-2H-pyran-5-carboxylate | C31H42O17

Methyl (3E,4S)-3-ethylidene-2-{[6-O-(β-D-glucopyranosyl)-β-D-glucopyranosyl]oxy}-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-3,4-dihydro-2H-pyran-5-carboxylate

  • Molecular FormulaC31H42O17
  • Average mass686.655 Da
  • Monoisotopic mass686.242188 Da
  • ChemSpider ID24683056

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 12 defined stereocentres

More details:

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

(3E,4S)-3-Éthylidène-2-{[6-O-(β-D-glucopyranosyl)-β-D-glucopyranosyl]oxy}-4-{2-[2-(4-hydroxyphényl)éthoxy]-2-oxoéthyl}-3,4-dihydro-2H-pyrane-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
2H-Pyran-4-acetic acid, 3-ethylidene-2-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-3,4-dihydro-5-(methoxycarbonyl)-, 2-(4-hydroxyphenyl)ethyl ester, (3E,4S)- [ACD/Index Name]
Methyl (3E,4S)-3-ethylidene-2-{[6-O-(β-D-glucopyranosyl)-β-D-glucopyranosyl]oxy}-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-3,4-dihydro-2H-pyran-5-carboxylate [ACD/IUPAC Name]
Methyl-(3E,4S)-3-ethyliden-2-{[6-O-(β-D-glucopyranosyl)-β-D-glucopyranosyl]oxy}-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-3,4-dihydro-2H-pyran-5-carboxylat [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1076843/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 909.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.5±3.0 kJ/mol
Flash Point: 287.2±27.8 °C
Index of Refraction: 1.636
Molar Refractivity: 160.2±0.4 cm3
#H bond acceptors: 17
#H bond donors: 8
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: -0.05
ACD/LogD (pH 5.5): -0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.69
ACD/LogD (pH 7.4): -0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.67
Polar Surface Area: 261 Å2
Polarizability: 63.5±0.5 10-24cm3
Surface Tension: 82.5±5.0 dyne/cm
Molar Volume: 447.0±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement