ChemSpider 2D Image | 1-O-[(3beta,5xi,9xi)-3-{[6-Deoxy-alpha-L-mannopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->2)]-beta-D-glucopyranuronosyl]oxy}-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose | C54H86O23

1-O-[(3β,5ξ,9ξ)-3-{[6-Deoxy-α-L-mannopyranosyl-(1->4)-[β-D-galactopyranosyl-(1->2)]-β-D-glucopyranuronosyl]oxy}-28-oxoolean-12-en-28-yl]-β-D-glucopyranose

  • Molecular FormulaC54H86O23
  • Average mass1103.247 Da
  • Monoisotopic mass1102.556030 Da
  • ChemSpider ID29814774

  • defined stereocentres - 26 of 28 defined stereocentres

More details:

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

1-O-[(3β,5ξ,9ξ)-3-{[6-Deoxy-α-L-mannopyranosyl-(1->4)-[β-D-galactopyranosyl-(1->2)]-β-D-glucopyranuronosyl]oxy}-28-oxoolean-12-en-28-yl]-β-D-glucopyranose [ACD/IUPAC Name]
1-O-[(3β,5ξ,9ξ)-3-{[6-Desoxy-α-L-mannopyranosyl-(1->4)-[β-D-galactopyranosyl-(1->2)]-β-D-glucopyranuronosyl]oxy}-28-oxoolean-12-en-28-yl]-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-O-[(3β,5ξ,9ξ)-3-{[6-Désoxy-α-L-mannopyranosyl-(1->4)-[β-D-galactopyranosyl-(1->2)]-β-D-glucopyranuronosyl]oxy}-28-oxooléan-12-én-28-yl]-β-D-glucopyranose [French] [ACD/IUPAC Name]
β-D-Glucopyranose, 1-O-[(3β,5ξ,9ξ)-3-[[O-6-deoxy-α-L-mannopyranosyl-(1->4)-O-[β-D-galactopyranosyl-(1->2)]-β-D-glucopyranuronosyl]oxy]-28-oxoolean-12-en-28-yl]- [ACD/Index Name]
(2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,12aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
601478-64-2 [RN]
Compound NP-019050

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: 267.0±0.4 cm3
#H bond acceptors: 23
#H bond donors: 13
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 4
ACD/LogP: 6.75
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.88
ACD/LogD (pH 7.4): 0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 371 Å2
Polarizability: 105.9±0.5 10-24cm3
Surface Tension: 79.8±5.0 dyne/cm
Molar Volume: 747.9±5.0 cm3

Click to predict properties on the Chemicalize site


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