ChemSpider 2D Image | 1-O-[(3beta,20beta)-3-{[6-Deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-xylopyranosyl]oxy}-19-hydroxy-28-oxours-12-en-28-yl]-beta-D-glucopyranose | C53H86O22

1-O-[(3β,20β)-3-{[6-Deoxy-α-L-mannopyranosyl-(1->2)-β-D-glucopyranosyl-(1->2)-β-D-xylopyranosyl]oxy}-19-hydroxy-28-oxours-12-en-28-yl]-β-D-glucopyranose

  • Molecular FormulaC53H86O22
  • Average mass1075.237 Da
  • Monoisotopic mass1074.561035 Da
  • ChemSpider ID115011202

  • defined stereocentres - 29 of 29 defined stereocentres

More details:

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

1-O-[(3β,20β)-3-{[6-Deoxy-α-L-mannopyranosyl-(1->2)-β-D-glucopyranosyl-(1->2)-β-D-xylopyranosyl]oxy}-19-hydroxy-28-oxours-12-en-28-yl]-β-D-glucopyranose [ACD/IUPAC Name]
1-O-[(3β,20β)-3-{[6-Desoxy-α-L-mannopyranosyl-(1->2)-β-D-glucopyranosyl-(1->2)-β-D-xylopyranosyl]oxy}-19-hydroxy-28-oxours-12-en-28-yl]-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-O-[(3β,20β)-3-{[6-Désoxy-α-L-mannopyranosyl-(1->2)-β-D-glucopyranosyl-(1->2)-β-D-xylopyranosyl]oxy}-19-hydroxy-28-oxours-12-én-28-yl]-β-D-glucopyranose [French] [ACD/IUPAC Name]
β-D-Glucopyranose, 1-O-[(3β,20β)-3-[[O-6-deoxy-α-L-mannopyranosyl-(1->2)-O-β-D-glucopyranosyl-(1->2)-β-D-xylopyranosyl]oxy]-19-hydroxy-28-oxours-12-en-28-yl]- [ACD/Index Name]
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
136552-23-3 [RN]
Ilexoside O

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: 6.89
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 723.82
ACD/KOC (pH 5.5): 3874.77
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 723.81
ACD/KOC (pH 7.4): 3874.74
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

Click to predict properties on the Chemicalize site


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