ChemSpider 2D Image | (3beta,5xi,9xi,18xi,22beta)-22,24-Dihydroxyolean-12-en-3-yl 1-hydroxy-2-butanyl beta-D-allopyranosiduronate | C40H66O10

(3β,5ξ,9ξ,18ξ,22β)-22,24-Dihydroxyolean-12-en-3-yl 1-hydroxy-2-butanyl β-D-allopyranosiduronate

  • Molecular FormulaC40H66O10
  • Average mass706.946 Da
  • Monoisotopic mass706.465576 Da
  • ChemSpider ID29355835
  • defined stereocentres - 12 of 16 defined stereocentres


More details:



Featured data source



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

(3β,5ξ,9ξ,18ξ,22β)-22,24-Dihydroxyolean-12-en-3-yl 1-hydroxy-2-butanyl β-D-allopyranosiduronate [ACD/IUPAC Name]
(3β,5ξ,9ξ,18ξ,22β)-22,24-Dihydroxyolean-12-en-3-yl-1-hydroxy-2-butanyl-β-D-allopyranosiduronat [German] [ACD/IUPAC Name]
β-D-Allopyranosiduronate de (3β,5ξ,9ξ,18ξ,22β)-22,24-dihydroxyoléan-12-én-3-yle et de 1-hydroxy-2-butanyle [French] [ACD/IUPAC Name]
β-D-Allopyranosiduronic acid, (3β,5ξ,9ξ,18ξ,22β)-22,24-dihydroxyolean-12-en-3-yl, 1-(hydroxymethyl)propyl ester [ACD/Index Name]
soysaponin M1

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 789.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 130.8±6.0 kJ/mol
Flash Point: 231.9±26.4 °C
Index of Refraction: 1.581
Molar Refractivity: 189.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 4
ACD/LogP: 8.73
ACD/LogD (pH 5.5): 6.93
ACD/BCF (pH 5.5): 108921.99
ACD/KOC (pH 5.5): 140328.45
ACD/LogD (pH 7.4): 6.93
ACD/BCF (pH 7.4): 108920.32
ACD/KOC (pH 7.4): 140326.30
Polar Surface Area: 166 Å2
Polarizability: 74.9±0.5 10-24cm3
Surface Tension: 57.6±5.0 dyne/cm
Molar Volume: 567.4±5.0 cm3

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