ChemSpider 2D Image | (3beta,8xi,9xi)-3-[(9-Carboxynonanoyl)oxy]-14-hydroxybufa-4,20,22-trienolide | C34H48O7

(3β,8ξ,9ξ)-3-[(9-Carboxynonanoyl)oxy]-14-hydroxybufa-4,20,22-trienolide

  • Molecular FormulaC34H48O7
  • Average mass568.741 Da
  • Monoisotopic mass568.340027 Da
  • ChemSpider ID9932400

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(3β,8ξ,9ξ)-3-[(9-Carboxynonanoyl)oxy]-14-hydroxybufa-4,20,22-trienolid [German] [ACD/IUPAC Name]
(3β,8ξ,9ξ)-3-[(9-Carboxynonanoyl)oxy]-14-hydroxybufa-4,20,22-trienolide [ACD/IUPAC Name]
(3β,8ξ,9ξ)-3-[(9-Carboxynonanoyl)oxy]-14-hydroxybufa-4,20,22-triénolide [French] [ACD/IUPAC Name]
Bufa-4,20,22-trienolide, 3-[(9-carboxy-1-oxononyl)oxy]-14-hydroxy-, (3β,8ξ,9ξ)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 714.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.3±6.0 kJ/mol
Flash Point: 222.4±26.4 °C
Index of Refraction: 1.575
Molar Refractivity: 155.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 6.16
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 2616.97
ACD/KOC (pH 5.5): 5770.50
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 41.96
ACD/KOC (pH 7.4): 92.53
Polar Surface Area: 110 Å2
Polarizability: 61.6±0.5 10-24cm3
Surface Tension: 53.5±5.0 dyne/cm
Molar Volume: 469.9±5.0 cm3

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