ChemSpider 2D Image | (3beta,5beta)-3-{[beta-D-Glucopyranosyl-(1->4)-beta-L-glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl]oxy}-5,14-dihydroxy-19-oxocard-20(22)-enolide | C42H64O19

(3β,5β)-3-{[β-D-Glucopyranosyl-(1->4)-β-L-glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl]oxy}-5,14-dihydroxy-19-oxocard-20(22)-enolide

  • Molecular FormulaC42H64O19
  • Average mass872.946 Da
  • Monoisotopic mass872.404175 Da
  • ChemSpider ID24686489

  • defined stereocentres - 22 of 22 defined stereocentres

More details:

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

(3β,5β)-3-{[β-D-Glucopyranosyl-(1->4)-β-L-glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl]oxy}-5,14-dihydroxy-19-oxocard-20(22)-enolide [ACD/IUPAC Name]
(3β,5β)-3-{[β-D-Glucopyranosyl-(1->4)-β-L-glucopyranosyl-(1->4)-2,6-didesoxy-3-O-methyl-β-D-ribo-hexopyranosyl]oxy}-5,14-dihydroxy-19-oxocard-20(22)-enolid [German] [ACD/IUPAC Name]
(3β,5β)-3-{[β-D-Glucopyranosyl-(1->4)-β-L-glucopyranosyl-(1->4)-2,6-didésoxy-3-O-méthyl-β-D-ribo-hexopyranosyl]oxy}-5,14-dihydroxy-19-oxocard-20(22)-énolide [French] [ACD/IUPAC Name]
Card-20(22)-enolide, 3-[[O-β-D-glucopyranosyl-(1->4)-O-β-L-glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl]oxy]-5,14-dihydroxy-19-oxo-, (3β,5β)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL447086/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1029.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 170.4±6.0 kJ/mol
Flash Point: 304.8±27.8 °C
Index of Refraction: 1.631
Molar Refractivity: 207.7±0.4 cm3
#H bond acceptors: 19
#H bond donors: 9
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -1.72
ACD/LogD (pH 5.5): -1.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.23
ACD/LogD (pH 7.4): -1.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.23
Polar Surface Area: 290 Å2
Polarizability: 82.3±0.5 10-24cm3
Surface Tension: 79.3±5.0 dyne/cm
Molar Volume: 582.7±5.0 cm3

Click to predict properties on the Chemicalize site


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