ChemSpider 2D Image | 1-O-[(3beta,5xi,9xi)-3-{[2-O-(alpha-L-Arabinopyranosyl)-beta-D-glucopyranuronosyl]oxy}-19-hydroxy-28-oxours-12-en-28-yl]-beta-D-glucopyranose | C47H74O19

1-O-[(3β,5ξ,9ξ)-3-{[2-O-(α-L-Arabinopyranosyl)-β-D-glucopyranuronosyl]oxy}-19-hydroxy-28-oxours-12-en-28-yl]-β-D-glucopyranose

  • Molecular FormulaC47H74O19
  • Average mass943.079 Da
  • Monoisotopic mass942.482422 Da
  • ChemSpider ID90615827

  • defined stereocentres - 22 of 24 defined stereocentres

More details:

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

1-O-[(3β,5ξ,9ξ)-3-{[2-O-(α-L-Arabinopyranosyl)-β-D-glucopyranuronosyl]oxy}-19-hydroxy-28-oxours-12-en-28-yl]-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-O-[(3β,5ξ,9ξ)-3-{[2-O-(α-L-Arabinopyranosyl)-β-D-glucopyranuronosyl]oxy}-19-hydroxy-28-oxours-12-en-28-yl]-β-D-glucopyranose [ACD/IUPAC Name]
1-O-[(3β,5ξ,9ξ)-3-{[2-O-(α-L-Arabinopyranosyl)-β-D-glucopyranuronosyl]oxy}-19-hydroxy-28-oxours-12-én-28-yl]-β-D-glucopyranose [French] [ACD/IUPAC Name]
β-D-Glucopyranose, 1-O-[(3β,5ξ,9ξ)-3-[(2-O-α-L-arabinopyranosyl-β-D-glucopyranuronosyl)oxy]-19-hydroxy-28-oxours-12-en-28-yl]- [ACD/Index Name]
(2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,11R,12R,12aS,14bR)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
Compound NP-023892

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1014.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 167.8±6.0 kJ/mol
Flash Point: 289.9±27.8 °C
Index of Refraction: 1.631
Molar Refractivity: 230.2±0.4 cm3
#H bond acceptors: 19
#H bond donors: 11
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 4
ACD/LogP: 7.03
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 1.90
ACD/KOC (pH 5.5): 9.40
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 312 Å2
Polarizability: 91.3±0.5 10-24cm3
Surface Tension: 77.8±5.0 dyne/cm
Molar Volume: 646.3±5.0 cm3

Click to predict properties on the Chemicalize site


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