ChemSpider 2D Image | (3beta,8xi,9xi)-3-[(6-Deoxy-4-O-methyl-alpha-L-mannopyranosyl)oxy]-14-hydroxybufa-4,20,22-trienolide | C31H44O8

(3β,8ξ,9ξ)-3-[(6-Deoxy-4-O-methyl-α-L-mannopyranosyl)oxy]-14-hydroxybufa-4,20,22-trienolide

  • Molecular FormulaC31H44O8
  • Average mass544.676 Da
  • Monoisotopic mass544.303589 Da
  • ChemSpider ID8228689
  • defined stereocentres - 10 of 12 defined stereocentres


More details:






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

(3β,8ξ,9ξ)-3-[(6-Deoxy-4-O-methyl-α-L-mannopyranosyl)oxy]-14-hydroxybufa-4,20,22-trienolide [ACD/IUPAC Name]
(3β,8ξ,9ξ)-3-[(6-Desoxy-4-O-methyl-α-L-mannopyranosyl)oxy]-14-hydroxybufa-4,20,22-trienolid [German] [ACD/IUPAC Name]
(3β,8ξ,9ξ)-3-[(6-Désoxy-4-O-méthyl-α-L-mannopyranosyl)oxy]-14-hydroxybufa-4,20,22-triénolide [French] [ACD/IUPAC Name]
Bufa-4,20,22-trienolide, 3-[(6-deoxy-4-O-methyl-α-L-mannopyranosyl)oxy]-14-hydroxy-, (3β,8ξ,9ξ)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 709.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 118.6±6.0 kJ/mol
Flash Point: 227.5±26.4 °C
Index of Refraction: 1.600
Molar Refractivity: 144.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 117.17
ACD/KOC (pH 5.5): 1053.11
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 117.17
ACD/KOC (pH 7.4): 1053.10
Polar Surface Area: 115 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 57.0±5.0 dyne/cm
Molar Volume: 421.6±5.0 cm3

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