ChemSpider 2D Image | (3beta)-3-{[6-Deoxy-4-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-mannopyranosyl]oxy}-8,14-dihydroxybufa-4,20,22-trienolide | C36H52O13

(3β)-3-{[6-Deoxy-4-O-(6-deoxy-α-L-mannopyranosyl)-α-L-mannopyranosyl]oxy}-8,14-dihydroxybufa-4,20,22-trienolide

  • Molecular FormulaC36H52O13
  • Average mass692.790 Da
  • Monoisotopic mass692.340820 Da
  • ChemSpider ID8875181

  • defined stereocentres - 17 of 17 defined stereocentres

More details:

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

(3β)-3-{[6-Deoxy-4-O-(6-deoxy-α-L-mannopyranosyl)-α-L-mannopyranosyl]oxy}-8,14-dihydroxybufa-4,20,22-trienolide [ACD/IUPAC Name]
(3β)-3-{[6-Desoxy-4-O-(6-desoxy-α-L-mannopyranosyl)-α-L-mannopyranosyl]oxy}-8,14-dihydroxybufa-4,20,22-trienolid [German] [ACD/IUPAC Name]
(3β)-3-{[6-Désoxy-4-O-(6-désoxy-α-L-mannopyranosyl)-α-L-mannopyranosyl]oxy}-8,14-dihydroxybufa-4,20,22-triénolide [French] [ACD/IUPAC Name]
Bufa-4,20,22-trienolide, 3-[[6-deoxy-4-O-(6-deoxy-α-L-mannopyranosyl)-α-L-mannopyranosyl]oxy]-8,14-dihydroxy-, (3β)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 863.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 142.5±6.0 kJ/mol
Flash Point: 266.9±27.8 °C
Index of Refraction: 1.640
Molar Refractivity: 173.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 2.85
ACD/KOC (pH 5.5): 73.70
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.85
ACD/KOC (pH 7.4): 73.70
Polar Surface Area: 205 Å2
Polarizability: 68.6±0.5 10-24cm3
Surface Tension: 73.3±5.0 dyne/cm
Molar Volume: 480.4±5.0 cm3

Click to predict properties on the Chemicalize site


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