ChemSpider 2D Image | (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxycarbonyl-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-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-carboxylic acid | C54H86O23

(2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxycarbonyl-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-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-carboxylic acid

  • Molecular FormulaC54H86O23
  • Average mass1103.247 Da
  • Monoisotopic mass1102.556030 Da
  • ChemSpider ID8900226

  • defined stereocentres - 27 of 28 defined stereocentres

More details:

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

1-O-[(3β,5ξ)-3-{[6-Desoxy-α-L-mannopyranosyl-(1->2)-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)-3-{[6-Désoxy-α-L-mannopyranosyl-(1->2)-β-D-galactopyranosyl-(1->2)-β-D-glucopyranuronosyl]oxy}-28-oxooléan-12-én-28-yl]-β-D-glucopyranose [French] [ACD/IUPAC Name]

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: 9.02
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 6.77
ACD/KOC (pH 5.5): 23.33
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.36
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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