ChemSpider 2D Image | (3beta)-14-Hydroxy-3-({4-[(isobutoxycarbonyl)oxy]-4-oxobutanoyl}oxy)bufa-4,20,22-trienolide | C33H44O9

(3β)-14-Hydroxy-3-({4-[(isobutoxycarbonyl)oxy]-4-oxobutanoyl}oxy)bufa-4,20,22-trienolide

  • Molecular FormulaC33H44O9
  • Average mass584.697 Da
  • Monoisotopic mass584.298523 Da
  • ChemSpider ID8161331

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3β)-14-Hydroxy-3-({4-[(isobutoxycarbonyl)oxy]-4-oxobutanoyl}oxy)bufa-4,20,22-trienolid [German] [ACD/IUPAC Name]
(3β)-14-Hydroxy-3-({4-[(isobutoxycarbonyl)oxy]-4-oxobutanoyl}oxy)bufa-4,20,22-trienolide [ACD/IUPAC Name]
(3β)-14-Hydroxy-3-({4-[(isobutoxycarbonyl)oxy]-4-oxobutanoyl}oxy)bufa-4,20,22-triénolide [French] [ACD/IUPAC Name]
Bufa-4,20,22-trienolide, 14-hydroxy-3-[4-[[(2-methylpropoxy)carbonyl]oxy]-1,4-dioxobutoxy]-, (3β)- [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: 697.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 116.8±6.0 kJ/mol
Flash Point: 217.3±27.8 °C
Index of Refraction: 1.570
Molar Refractivity: 152.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2580.47
ACD/KOC (pH 5.5): 9631.41
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2580.47
ACD/KOC (pH 7.4): 9631.41
Polar Surface Area: 125 Å2
Polarizability: 60.6±0.5 10-24cm3
Surface Tension: 53.1±5.0 dyne/cm
Molar Volume: 465.9±5.0 cm3

Click to predict properties on the Chemicalize site


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