ChemSpider 2D Image | 3-[(2-Acetamido-3,4,6-tri-O-acetyl-2-deoxy-beta-D-glucopyranosyl)oxy]benzoic acid | C21H25NO11

3-[(2-Acetamido-3,4,6-tri-O-acetyl-2-deoxy-β-D-glucopyranosyl)oxy]benzoic acid

  • Molecular FormulaC21H25NO11
  • Average mass467.423 Da
  • Monoisotopic mass467.142761 Da
  • ChemSpider ID35235527

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

3-[(2-Acetamido-3,4,6-tri-O-acetyl-2-deoxy-β-D-glucopyranosyl)oxy]benzoic acid [ACD/IUPAC Name]
3-[(2-Acetamido-3,4,6-tri-O-acetyl-2-desoxy-β-D-glucopyranosyl)oxy]benzoesäure [German] [ACD/IUPAC Name]
Acide 3-[(2-acétamido-3,4,6-tri-O-acétyl-2-désoxy-β-D-glucopyranosyl)oxy]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]oxy]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 672.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.8±3.0 kJ/mol
Flash Point: 360.4±31.5 °C
Index of Refraction: 1.554
Molar Refractivity: 108.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 1.59
ACD/LogD (pH 5.5): -0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.52
ACD/LogD (pH 7.4): -1.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 164 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 58.3±5.0 dyne/cm
Molar Volume: 338.8±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement