ChemSpider 2D Image | (3beta,5xi,9xi,22beta)-22,24-Dihydroxyolean-12-en-3-yl alpha-L-arabinopyranosyl-(1->3)-[6-deoxy-alpha-L-mannopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid | C53H86O22

(3β,5ξ,9ξ,22β)-22,24-Dihydroxyolean-12-en-3-yl α-L-arabinopyranosyl-(1->3)-[6-deoxy-α-L-mannopyranosyl-(1->2)]-β-D-galactopyranosyl-(1->2)-β-D-glucopyranosiduronic acid

  • Molecular FormulaC53H86O22
  • Average mass1075.237 Da
  • Monoisotopic mass1074.561035 Da
  • ChemSpider ID29814853

  • defined stereocentres - 27 of 29 defined stereocentres

More details:

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

(3β,5ξ,9ξ,22β)-22,24-Dihydroxyolean-12-en-3-yl α-L-arabinopyranosyl-(1->3)-[6-deoxy-α-L-mannopyranosyl-(1->2)]-β-D-galactopyranosyl-(1->2)-β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(3β,5ξ,9ξ,22β)-22,24-Dihydroxyolean-12-en-3-yl-α-L-arabinopyranosyl-(1->3)-[6-desoxy-α-L-mannopyranosyl-(1->2)]-β-D-galactopyranosyl-(1->2)-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide α-L-arabinopyranosyl-(1->3)-[6-désoxy-α-L-mannopyranosyl-(1->2)]-β-D-galactopyranosyl-(1->2)-β-D-glucopyranosiduronique de (3β,5ξ,9ξ,22β)-22,24-dihydroxyoléan-12-én-3-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranosiduronic acid, (3β,5ξ,9ξ,22β)-22,24-dihydroxyolean-12-en-3-yl O-α-L-arabinopyranosyl-(1->3)-O-[6-deoxy-α-L-mannopyranosyl-(1->2)]-O-β-D-galactopyranosyl-(1->2)- [ACD/Index Name]
(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(3S,4S,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxane-2-carboxylic acid
205441-52-7 [RN]
Melilotussaponin O1

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.632
Molar Refractivity: 262.3±0.4 cm3
#H bond acceptors: 22
#H bond donors: 13
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 4
ACD/LogP: 8.69
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 39.84
ACD/KOC (pH 5.5): 82.98
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 4.03
ACD/KOC (pH 7.4): 8.39
Polar Surface Area: 354 Å2
Polarizability: 104.0±0.5 10-24cm3
Surface Tension: 78.6±5.0 dyne/cm
Molar Volume: 735.4±5.0 cm3

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