ChemSpider 2D Image | (3alpha,5xi,8alpha,9xi,10alpha,14beta,17alpha,18alpha,19alpha)-3-{[6-Deoxy-alpha-D-mannopyranosyl-(1->2)-beta-L-glucopyranosyl-(1->2)-beta-L-xylopyranosyl]oxy}-19-hydroxyurs-12-en-28-oic acid | C47H76O17

(3α,5ξ,8α,9ξ,10α,14β,17α,18α,19α)-3-{[6-Deoxy-α-D-mannopyranosyl-(1->2)-β-L-glucopyranosyl-(1->2)-β-L-xylopyranosyl]oxy}-19-hydroxyurs-12-en-28-oic acid

  • Molecular FormulaC47H76O17
  • Average mass913.096 Da
  • Monoisotopic mass912.508240 Da
  • ChemSpider ID82964744

  • defined stereocentres - 22 of 24 defined stereocentres

More details:

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

(3α,5ξ,8α,9ξ,10α,14β,17α,18α,19α)-3-{[6-Deoxy-α-D-mannopyranosyl-(1->2)-β-L-glucopyranosyl-(1->2)-β-L-xylopyranosyl]oxy}-19-hydroxyurs-12-en-28-oic acid [ACD/IUPAC Name]
(3α,5ξ,8α,9ξ,10α,14β,17α,18α,19α)-3-{[6-Desoxy-α-D-mannopyranosyl-(1->2)-β-L-glucopyranosyl-(1->2)-β-L-xylopyranosyl]oxy}-19-hydroxyurs-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (3α,5ξ,8α,9ξ,10α,14β,17α,18α,19α)-3-{[6-désoxy-α-D-mannopyranosyl-(1->2)-β-L-glucopyranosyl-(1->2)-β-L-xylopyranosyl]oxy}-19-hydroxyurs-12-én-28-oïque [French] [ACD/IUPAC Name]
Urs-12-en-28-oic acid, 3-[[O-6-deoxy-α-D-mannopyranosyl-(1->2)-O-β-L-glucopyranosyl-(1->2)-β-L-xylopyranosyl]oxy]-19-hydroxy-, (3α,5ξ,8α,9ξ,10α,14β,17α,18α,19α)- [ACD/Index Name]
108906-69-0 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 994.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 164.4±6.0 kJ/mol
Flash Point: 284.4±27.8 °C
Index of Refraction: 1.618
Molar Refractivity: 228.6±0.4 cm3
#H bond acceptors: 17
#H bond donors: 10
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 4
ACD/LogP: 8.45
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 624.69
ACD/KOC (pH 5.5): 1737.05
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 9.87
ACD/KOC (pH 7.4): 27.45
Polar Surface Area: 275 Å2
Polarizability: 90.6±0.5 10-24cm3
Surface Tension: 71.5±5.0 dyne/cm
Molar Volume: 652.6±5.0 cm3

Click to predict properties on the Chemicalize site


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