ChemSpider 2D Image | 1-O-[(2alpha,3alpha,5xi,9xi)-3-{[3-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranuronosyl]oxy}-2-hydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose | C48H76O19

1-O-[(2α,3α,5ξ,9ξ)-3-{[3-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranuronosyl]oxy}-2-hydroxy-28-oxoolean-12-en-28-yl]-β-D-glucopyranose

  • Molecular FormulaC48H76O19
  • Average mass957.106 Da
  • Monoisotopic mass956.498108 Da
  • ChemSpider ID114928749

  • defined stereocentres - 22 of 24 defined stereocentres

More details:

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

1-O-[(2α,3α,5ξ,9ξ)-3-{[3-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranuronosyl]oxy}-2-hydroxy-28-oxoolean-12-en-28-yl]-β-D-glucopyranose [ACD/IUPAC Name]
1-O-[(2α,3α,5ξ,9ξ)-3-{[3-O-(6-Desoxy-α-L-mannopyranosyl)-β-D-glucopyranuronosyl]oxy}-2-hydroxy-28-oxoolean-12-en-28-yl]-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-O-[(2α,3α,5ξ,9ξ)-3-{[3-O-(6-Désoxy-α-L-mannopyranosyl)-β-D-glucopyranuronosyl]oxy}-2-hydroxy-28-oxooléan-12-én-28-yl]-β-D-glucopyranose [French] [ACD/IUPAC Name]
β-D-Glucopyranose, 1-O-[(2α,3α,5ξ,9ξ)-3-[[3-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranuronosyl]oxy]-2-hydroxy-28-oxoolean-12-en-28-yl]- [ACD/Index Name]
(2S,3S,4S,5R,6R)-6-[[(2R,3S,6aR,6bS,8aS,12aS,14bR)-2-hydroxy-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]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
139742-09-9 [RN]
Amaranthussaponin I

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1023.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 169.4±6.0 kJ/mol
Flash Point: 290.9±27.8 °C
Index of Refraction: 1.627
Molar Refractivity: 234.8±0.4 cm3
#H bond acceptors: 19
#H bond donors: 11
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 4
ACD/LogP: 7.96
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 12.26
ACD/KOC (pH 5.5): 35.44
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 1.27
ACD/KOC (pH 7.4): 3.66
Polar Surface Area: 312 Å2
Polarizability: 93.1±0.5 10-24cm3
Surface Tension: 76.1±5.0 dyne/cm
Molar Volume: 662.9±5.0 cm3

Click to predict properties on the Chemicalize site


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