ChemSpider 2D Image | (3beta)-24-Hydroxy-22-oxoolean-12-en-3-yl methyl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronate | C49H78O18

(3β)-24-Hydroxy-22-oxoolean-12-en-3-yl methyl 6-deoxy-α-L-mannopyranosyl-(1->2)-β-D-galactopyranosyl-(1->2)-β-D-glucopyranosiduronate

  • Molecular FormulaC49H78O18
  • Average mass955.133 Da
  • Monoisotopic mass954.518799 Da
  • ChemSpider ID8008648

  • defined stereocentres - 24 of 24 defined stereocentres

More details:

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

(3β)-24-Hydroxy-22-oxoolean-12-en-3-yl methyl 6-deoxy-α-L-mannopyranosyl-(1->2)-β-D-galactopyranosyl-(1->2)-β-D-glucopyranosiduronate [ACD/IUPAC Name]
(3β)-24-Hydroxy-22-oxoolean-12-en-3-yl-methyl-6-desoxy-α-L-mannopyranosyl-(1->2)-β-D-galactopyranosyl-(1->2)-β-D-glucopyranosiduronat [German] [ACD/IUPAC Name]
6-Désoxy-α-L-mannopyranosyl-(1->2)-β-D-galactopyranosyl-(1->2)-β-D-glucopyranosiduronate de (3β)-24-hydroxy-22-oxooléan-12-én-3-yle et de méthyle [French] [ACD/IUPAC Name]
Olean-12-en-22-one, 3-[[O-6-deoxy-α-L-mannopyranosyl-(1->2)-O-β-D-galactopyranosyl-(1->2)-6-methyl-β-D-glucopyranuronosyl]oxy]-24-hydroxy-, (3β)- [ACD/Index Name]
117210-13-6 [RN]
Dehydrosoyasaponin I methyl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL509419/
methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate
Soyasaponin Be methyl Ester

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

Density: 1.4±0.1 g/cm3
Boiling Point: 992.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 163.9±6.0 kJ/mol
Flash Point: 279.4±27.8 °C
Index of Refraction: 1.607
Molar Refractivity: 238.2±0.4 cm3
#H bond acceptors: 18
#H bond donors: 9
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 4
ACD/LogP: 8.97
ACD/LogD (pH 5.5): 5.82
ACD/BCF (pH 5.5): 15684.71
ACD/KOC (pH 5.5): 35029.36
ACD/LogD (pH 7.4): 5.82
ACD/BCF (pH 7.4): 15684.61
ACD/KOC (pH 7.4): 35029.09
Polar Surface Area: 281 Å2
Polarizability: 94.4±0.5 10-24cm3
Surface Tension: 68.7±5.0 dyne/cm
Molar Volume: 689.9±5.0 cm3

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