ChemSpider 2D Image | (3beta,5xi,9xi)-3-{[2-Acetamido-2-deoxy-4-O-(beta-D-galactopyranosyl)-beta-D-glucopyranosyl]oxy}olean-12-en-28-oic acid | C44H71NO13

(3β,5ξ,9ξ)-3-{[2-Acetamido-2-deoxy-4-O-(β-D-galactopyranosyl)-β-D-glucopyranosyl]oxy}olean-12-en-28-oic acid

  • Molecular FormulaC44H71NO13
  • Average mass822.033 Da
  • Monoisotopic mass821.492554 Da
  • ChemSpider ID68151739

  • defined stereocentres - 16 of 18 defined stereocentres

More details:

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

(3β,5ξ,9ξ)-3-{[2-Acetamido-2-deoxy-4-O-(β-D-galactopyranosyl)-β-D-glucopyranosyl]oxy}olean-12-en-28-oic acid [ACD/IUPAC Name]
(3β,5ξ,9ξ)-3-{[2-Acetamido-2-desoxy-4-O-(β-D-galactopyranosyl)-β-D-glucopyranosyl]oxy}olean-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (3β,5ξ,9ξ)-3-{[2-acétamido-2-désoxy-4-O-(β-D-galactopyranosyl)-β-D-glucopyranosyl]oxy}oléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 3-[[2-(acetylamino)-2-deoxy-4-O-β-D-galactopyranosyl-β-D-glucopyranosyl]oxy]-, (3β,5ξ,9ξ)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 949.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 156.7±6.0 kJ/mol
Flash Point: 527.9±34.3 °C
Index of Refraction: 1.600
Molar Refractivity: 212.5±0.4 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 4
ACD/LogP: 5.73
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 625.22
ACD/KOC (pH 5.5): 1913.17
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 9.85
ACD/KOC (pH 7.4): 30.14
Polar Surface Area: 225 Å2
Polarizability: 84.2±0.5 10-24cm3
Surface Tension: 64.1±5.0 dyne/cm
Molar Volume: 621.4±5.0 cm3

Click to predict properties on the Chemicalize site


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