ChemSpider 2D Image | 1-O-[(3alpha,5xi,9xi)-28-Oxo-3-{[4-O-(beta-D-xylopyranosyl)-beta-D-glucopyranuronosyl]oxy}olean-12-en-28-yl]-beta-D-glucopyranose | C47H74O18

1-O-[(3α,5ξ,9ξ)-28-Oxo-3-{[4-O-(β-D-xylopyranosyl)-β-D-glucopyranuronosyl]oxy}olean-12-en-28-yl]-β-D-glucopyranose

  • Molecular FormulaC47H74O18
  • Average mass927.080 Da
  • Monoisotopic mass926.487488 Da
  • ChemSpider ID22943459

  • defined stereocentres - 20 of 22 defined stereocentres

More details:

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

1-O-[(3α,5ξ,9ξ)-28-Oxo-3-{[4-O-(β-D-xylopyranosyl)-β-D-glucopyranuronosyl]oxy}olean-12-en-28-yl]-β-D-glucopyranose [ACD/IUPAC Name]
1-O-[(3α,5ξ,9ξ)-28-Oxo-3-{[4-O-(β-D-xylopyranosyl)-β-D-glucopyranuronosyl]oxy}olean-12-en-28-yl]-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-O-[(3α,5ξ,9ξ)-28-Oxo-3-{[4-O-(β-D-xylopyranosyl)-β-D-glucopyranuronosyl]oxy}oléan-12-én-28-yl]-β-D-glucopyranose [French] [ACD/IUPAC Name]
β-D-Glucopyranose, 1-O-[(3α,5ξ,9ξ)-28-oxo-3-[(4-O-β-D-xylopyranosyl-β-D-glucopyranuronosyl)oxy]olean-12-en-28-yl]- [ACD/Index Name]
(2S,3S,4R,5R,6R)-6-[[(3R,6aR,6bS,8aS,12aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
89827-13-4 [RN]
Salsoloside C

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

Density: 1.4±0.1 g/cm3
Boiling Point: 987.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 163.1±6.0 kJ/mol
Flash Point: 281.8±27.8 °C
Index of Refraction: 1.623
Molar Refractivity: 228.7±0.4 cm3
#H bond acceptors: 18
#H bond donors: 10
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 4
ACD/LogP: 6.83
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 2.33
ACD/KOC (pH 5.5): 10.49
ACD/LogD (pH 7.4): 0.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.19
Polar Surface Area: 292 Å2
Polarizability: 90.7±0.5 10-24cm3
Surface Tension: 74.3±5.0 dyne/cm
Molar Volume: 648.6±5.0 cm3

Click to predict properties on the Chemicalize site


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