ChemSpider 2D Image | (3beta,5beta,8xi,9xi)-3-[(6-Deoxy-3-O-methyl-beta-D-glycero-hexopyranosyl)oxy]-14,19-dihydroxybufa-20,22-dienolide | C31H46O9

(3β,5β,8ξ,9ξ)-3-[(6-Deoxy-3-O-methyl-β-D-glycero-hexopyranosyl)oxy]-14,19-dihydroxybufa-20,22-dienolide

  • Molecular FormulaC31H46O9
  • Average mass562.692 Da
  • Monoisotopic mass562.314209 Da
  • ChemSpider ID9688

  • defined stereocentres - 8 of 13 defined stereocentres

More details:

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

(3β,5β,8ξ,9ξ)-3-[(6-Deoxy-3-O-methyl-β-D-glycero-hexopyranosyl)oxy]-14,19-dihydroxybufa-20,22-dienolide [ACD/IUPAC Name]
(3β,5β,8ξ,9ξ)-3-[(6-Desoxy-3-O-methyl-β-D-glycero-hexopyranosyl)oxy]-14,19-dihydroxybufa-20,22-dienolid [German] [ACD/IUPAC Name]
(3β,5β,8ξ,9ξ)-3-[(6-Désoxy-3-O-méthyl-β-D-glycéro-hexopyranosyl)oxy]-14,19-dihydroxybufa-20,22-diénolide [French] [ACD/IUPAC Name]
Bufa-20,22-dienolide, 3-[(6-deoxy-3-O-methyl-β-D-glycero-hexopyranosyl)oxy]-14,19-dihydroxy-, (3β,5β,8ξ,9ξ)- [ACD/Index Name]
4-18-00-02558 [Beilstein]
468-13-3 [RN]
Bovosidol A
BUFA-20,22-DIENOLIDE, 3-(6-DEOXY-3-O-METHYL-D-GLUCOPYRANOSYL)OXY-14,19-DIHYDROXY
Bufa-20,22-dienolide, 3-(6-deoxy-3-O-methyl-D-glucopyranosyl)oxy-14,19-dihydroxy-

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

BRN 0071268 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 744.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 123.9±6.0 kJ/mol
Flash Point: 238.5±26.4 °C
Index of Refraction: 1.601
Molar Refractivity: 146.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 4.01
ACD/KOC (pH 5.5): 93.97
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 4.01
ACD/KOC (pH 7.4): 93.97
Polar Surface Area: 135 Å2
Polarizability: 57.9±0.5 10-24cm3
Surface Tension: 60.7±5.0 dyne/cm
Molar Volume: 426.2±5.0 cm3

Click to predict properties on the Chemicalize site


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