ChemSpider 2D Image | (3S,4R,6aR,6bS,8S,8aR,9R,10R,14aS,14bR)-8a-(Acetoxymethyl)-8,9,10-trihydroxy-4-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydro-3-picenyl bet
a-D-glucopyranosiduronic acid | C37H58O13

(3S,4R,6aR,6bS,8S,8aR,9R,10R,14aS,14bR)-8a-(Acetoxymethyl)-8,9,10-trihydroxy-4-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydro-3-picenyl bet a-D-glucopyranosiduronic acid

  • Molecular FormulaC37H58O13
  • Average mass710.849 Da
  • Monoisotopic mass710.387756 Da
  • ChemSpider ID8162939
  • defined stereocentres - 15 of 17 defined stereocentres


More details:






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

(3S,4R,6aR,6bS,8S,8aR,9R,10R,14aS,14bR)-8a-(Acetoxymethyl)-8,9,10-trihydroxy-4-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydro-3-picenyl bet a-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(3S,4R,6aR,6bS,8S,8aR,9R,10R,14aS,14bR)-8a-(Acetoxymethyl)-8,9,10-trihydroxy-4-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydro-3-picenyl-bet a-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-glucopyranosiduronique de (3S,4R,6aR,6bS,8S,8aR,9R,10R,14aS,14bR)-8a-(acétoxyméthyl)-8,9,10-trihydroxy-4-(hydroxyméthyl)-4,6a,11,11,14b-pentaméthyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12, 12a,14,14a,14b-icosahydro-3-picényle [French] [ACD/IUPAC Name]
β-D-Glucopyranosiduronic acid, (3S,4R,6aR,6bS,8S,8aR,9R,10R,14aS,14bR)-8a-[(acetyloxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-eicosahydro-8,9,10-trihydroxy-4-(hydroxymethyl)-4 ,6a,11,11,14b-pentamethyl-3-picenyl [ACD/Index 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: 834.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 137.9±6.0 kJ/mol
Flash Point: 252.2±27.8 °C
Index of Refraction: 1.614
Molar Refractivity: 178.3±0.4 cm3
#H bond acceptors: 13
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 2.19
ACD/LogD (pH 5.5): -0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 224 Å2
Polarizability: 70.7±0.5 10-24cm3
Surface Tension: 70.6±5.0 dyne/cm
Molar Volume: 511.2±5.0 cm3

Click to predict properties on the Chemicalize site






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