ChemSpider 2D Image | (3beta,5xi,9xi,22beta)-22,29-Dihydroxyolean-12-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid | C48H78O18

(3β,5ξ,9ξ,22β)-22,29-Dihydroxyolean-12-en-3-yl 6-deoxy-α-L-mannopyranosyl-(1->2)-β-D-galactopyranosyl-(1->2)-β-D-glucopyranosiduronic acid

  • Molecular FormulaC48H78O18
  • Average mass943.122 Da
  • Monoisotopic mass942.518799 Da
  • ChemSpider ID68151736

  • defined stereocentres - 23 of 25 defined stereocentres

More details:

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

(3β,5ξ,9ξ,22β)-22,29-Dihydroxyolean-12-en-3-yl 6-deoxy-α-L-mannopyranosyl-(1->2)-β-D-galactopyranosyl-(1->2)-β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(3β,5ξ,9ξ,22β)-22,29-Dihydroxyolean-12-en-3-yl-6-desoxy-α-L-mannopyranosyl-(1->2)-β-D-galactopyranosyl-(1->2)-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide 6-désoxy-α-L-mannopyranosyl-(1->2)-β-D-galactopyranosyl-(1->2)-β-D-glucopyranosiduronique de (3β,5ξ,9ξ,22β)-22,29-dihydroxyoléan-12-én-3-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranosiduronic acid, (3β,5ξ,9ξ,22β)-22,29-dihydroxyolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1->2)-O-β-D-galactopyranosyl-(1->2)- [ACD/Index Name]
(2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,9R,11S,12aS,14bR)-9-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
178666-57-4 [RN]
Abrisaponin A

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1024.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 169.5±6.0 kJ/mol
Flash Point: 291.2±27.8 °C
Index of Refraction: 1.622
Molar Refractivity: 234.7±0.4 cm3
#H bond acceptors: 18
#H bond donors: 11
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 4
ACD/LogP: 8.80
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 29.77
ACD/KOC (pH 5.5): 67.37
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 3.01
ACD/KOC (pH 7.4): 6.81
Polar Surface Area: 295 Å2
Polarizability: 93.0±0.5 10-24cm3
Surface Tension: 73.8±5.0 dyne/cm
Molar Volume: 666.3±5.0 cm3

Click to predict properties on the Chemicalize site


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