ChemSpider 2D Image | 1-O-[(3beta,5xi,9xi)-3-{[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl]oxy}-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose | C53H86O22

1-O-[(3β,5ξ,9ξ)-3-{[β-D-Glucopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->4)]-α-L-arabinopyranosyl]oxy}-28-oxoolean-12-en-28-yl]-β-D-glucopyranose

  • Molecular FormulaC53H86O22
  • Average mass1075.237 Da
  • Monoisotopic mass1074.561035 Da
  • ChemSpider ID90615820

  • defined stereocentres - 25 of 27 defined stereocentres

More details:

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

1-O-[(3β,5ξ,9ξ)-3-{[β-D-Glucopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->4)]-α-L-arabinopyranosyl]oxy}-28-oxoolean-12-en-28-yl]-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-O-[(3β,5ξ,9ξ)-3-{[β-D-Glucopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->4)]-α-L-arabinopyranosyl]oxy}-28-oxoolean-12-en-28-yl]-β-D-glucopyranose [ACD/IUPAC Name]
1-O-[(3β,5ξ,9ξ)-3-{[β-D-Glucopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->4)]-α-L-arabinopyranosyl]oxy}-28-oxooléan-12-én-28-yl]-β-D-glucopyranose [French] [ACD/IUPAC Name]
β-D-Glucopyranose, 1-O-[(3β,5ξ,9ξ)-3-[[O-β-D-glucopyranosyl-(1->2)-O-[β-D-glucopyranosyl-(1->4)]-α-L-arabinopyranosyl]oxy]-28-oxoolean-12-en-28-yl]- [ACD/Index Name]
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Compound NP-023435

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: 1.633
Molar Refractivity: 262.3±0.4 cm3
#H bond acceptors: 22
#H bond donors: 13
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 35.65
ACD/KOC (pH 5.5): 449.01
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.65
ACD/KOC (pH 7.4): 449.01
Polar Surface Area: 354 Å2
Polarizability: 104.0±0.5 10-24cm3
Surface Tension: 79.2±5.0 dyne/cm
Molar Volume: 734.8±5.0 cm3

Click to predict properties on the Chemicalize site


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