ChemSpider 2D Image | (3beta)-3-{[6-Deoxy-alpha-L-mannopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl]oxy}-14-hydroxybufa-4,20,22-trienolide | C42H62O17

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

  • Molecular FormulaC42H62O17
  • Average mass838.932 Da
  • Monoisotopic mass838.398682 Da
  • ChemSpider ID175119

  • 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-hydroxybufa-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-hydroxybufa-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-hydroxybufa-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-, (3β)- [ACD/Index Name]
8002-35-5 [RN]
Urginin
Urginin indica

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1003.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 165.8±6.0 kJ/mol
Flash Point: 298.6±27.8 °C
Index of Refraction: 1.644
Molar Refractivity: 205.2±0.4 cm3
#H bond acceptors: 17
#H bond donors: 9
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.95
ACD/KOC (pH 5.5): 56.03
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.95
ACD/KOC (pH 7.4): 56.03
Polar Surface Area: 264 Å2
Polarizability: 81.3±0.5 10-24cm3
Surface Tension: 77.7±5.0 dyne/cm
Molar Volume: 566.8±5.0 cm3

Click to predict properties on the Chemicalize site


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