ChemSpider 2D Image | (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,12aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy]tetrahydropyran-2-carboxylic acid | C48H76O19

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

  • Molecular FormulaC48H76O19
  • Average mass957.106 Da
  • Monoisotopic mass956.498108 Da
  • ChemSpider ID8733228

  • defined stereocentres - 21 of 23 defined stereocentres

More details:

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

(3β,5ξ,9ξ)-28-Hydroxy-28-oxoolean-12-en-3-yl-β-D-glucopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->3)]-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-glucopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->3)]-β-D-glucopyranosiduronique de (3β,5ξ,9ξ)-28-hydroxy-28-oxooléan-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: 1050.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 174.0±6.0 kJ/mol
Flash Point: 299.3±27.8 °C
Index of Refraction: 1.627
Molar Refractivity: 234.9±0.4 cm3
#H bond acceptors: 19
#H bond donors: 11
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 4.70
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 312 Å2
Polarizability: 93.1±0.5 10-24cm3
Surface Tension: 76.7±5.0 dyne/cm
Molar Volume: 662.3±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement