ChemSpider 2D Image | (5alpha,10xi,13xi,14xi,17xi)-3-[(6-Deoxy-3-O-methylhexopyranosyl)oxy]-14-hydroxy-19-oxobufa-20,22-dienolide | C31H44O9

(5α,10ξ,13ξ,14ξ,17ξ)-3-[(6-Deoxy-3-O-methylhexopyranosyl)oxy]-14-hydroxy-19-oxobufa-20,22-dienolide

  • Molecular FormulaC31H44O9
  • Average mass560.676 Da
  • Monoisotopic mass560.298523 Da
  • ChemSpider ID22938275

  • defined stereocentres - 3 of 13 defined stereocentres

More details:

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

(5α,10ξ,13ξ,14ξ,17ξ)-3-[(6-Deoxy-3-O-methylhexopyranosyl)oxy]-14-hydroxy-19-oxobufa-20,22-dienolide [ACD/IUPAC Name]
(5α,10ξ,13ξ,14ξ,17ξ)-3-[(6-Desoxy-3-O-methylhexopyranosyl)oxy]-14-hydroxy-19-oxobufa-20,22-dienolid [German] [ACD/IUPAC Name]
(5α,10ξ,13ξ,14ξ,17ξ)-3-[(6-Désoxy-3-O-méthylhexopyranosyl)oxy]-14-hydroxy-19-oxobufa-20,22-diénolide [French] [ACD/IUPAC Name]
Bufa-20,22-dienolide, 3-[(6-deoxy-3-O-methylhexopyranosyl)oxy]-14-hydroxy-19-oxo-, (5α,10ξ,13ξ,14ξ,17ξ)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 736.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 122.7±6.0 kJ/mol
Flash Point: 236.4±26.4 °C
Index of Refraction: 1.595
Molar Refractivity: 144.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 8.59
ACD/KOC (pH 5.5): 162.28
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 8.59
ACD/KOC (pH 7.4): 162.28
Polar Surface Area: 132 Å2
Polarizability: 57.4±0.5 10-24cm3
Surface Tension: 59.2±5.0 dyne/cm
Molar Volume: 425.9±5.0 cm3

Click to predict properties on the Chemicalize site


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