ChemSpider 2D Image | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid | C54H88O22

(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid

  • Molecular FormulaC54H88O22
  • Average mass1089.263 Da
  • Monoisotopic mass1088.576782 Da
  • ChemSpider ID8900203

  • defined stereocentres - 29 of 29 defined stereocentres

More details:

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

(3β,22β)-22-Hydroxyolean-12-en-3-yl-6-desoxy-α-L-mannopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->3)]-β-D-galactopyranosyl-(1->2)-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide 6-désoxy-α-L-mannopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->3)]-β-D-galactopyranosyl-(1->2)-β-D-glucopyranosiduronique de (3β,22β)-22-hydroxyoléan-12-én-3-yle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.628
Molar Refractivity: 266.9±0.4 cm3
#H bond acceptors: 22
#H bond donors: 13
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 4
ACD/LogP: 8.18
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 13.12
ACD/KOC (pH 5.5): 37.47
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 1.33
ACD/KOC (pH 7.4): 3.79
Polar Surface Area: 354 Å2
Polarizability: 105.8±0.5 10-24cm3
Surface Tension: 77.1±5.0 dyne/cm
Molar Volume: 751.9±5.0 cm3

Click to predict properties on the Chemicalize site


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