ChemSpider 2D Image | (3beta)-3-{[6-Deoxy-alpha-L-mannopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl]oxy}-14-hydroxy-19-oxobufa-4,20,22-trienolide | C42H60O18

(3β)-3-{[6-Deoxy-α-L-mannopyranosyl-(1->3)-[β-D-glucopyranosyl-(1->4)]-6-deoxy-α-L-mannopyranosyl]oxy}-14-hydroxy-19-oxobufa-4,20,22-trienolide

  • Molecular FormulaC42H60O18
  • Average mass852.915 Da
  • Monoisotopic mass852.377991 Da
  • ChemSpider ID30811314

  • defined stereocentres - 22 of 22 defined stereocentres

More details:

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

(3β)-3-{[6-Deoxy-α-L-mannopyranosyl-(1->3)-[β-D-glucopyranosyl-(1->4)]-6-deoxy-α-L-mannopyranosyl]oxy}-14-hydroxy-19-oxobufa-4,20,22-trienolide [ACD/IUPAC Name]
(3β)-3-{[6-Desoxy-α-L-mannopyranosyl-(1->3)-[β-D-glucopyranosyl-(1->4)]-6-desoxy-α-L-mannopyranosyl]oxy}-14-hydroxy-19-oxobufa-4,20,22-trienolid [German] [ACD/IUPAC Name]
(3β)-3-{[6-Désoxy-α-L-mannopyranosyl-(1->3)-[β-D-glucopyranosyl-(1->4)]-6-désoxy-α-L-mannopyranosyl]oxy}-14-hydroxy-19-oxobufa-4,20,22-triénolide [French] [ACD/IUPAC Name]
Bufa-4,20,22-trienolide, 3-[[O-6-deoxy-α-L-mannopyranosyl-(1->3)-O-[β-D-glucopyranosyl-(1->4)]-6-deoxy-α-L-mannopyranosyl]oxy]-14-hydroxy-19-oxo-, (3β)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1031.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 170.7±6.0 kJ/mol
Flash Point: 307.5±27.8 °C
Index of Refraction: 1.650
Molar Refractivity: 205.5±0.4 cm3
#H bond acceptors: 18
#H bond donors: 9
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 0.55
ACD/LogD (pH 5.5): -0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.02
ACD/LogD (pH 7.4): -0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.02
Polar Surface Area: 281 Å2
Polarizability: 81.5±0.5 10-24cm3
Surface Tension: 81.2±5.0 dyne/cm
Molar Volume: 563.6±5.0 cm3

Click to predict properties on the Chemicalize site


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