ChemSpider 2D Image | (3beta,5beta,8xi,9xi,14alpha,16beta)-3,16-Diacetoxy-14-hydroxybufa-20,22-dienolide | C28H38O7

(3β,5β,8ξ,9ξ,14α,16β)-3,16-Diacetoxy-14-hydroxybufa-20,22-dienolide

  • Molecular FormulaC28H38O7
  • Average mass486.597 Da
  • Monoisotopic mass486.261749 Da
  • ChemSpider ID23223594

  • defined stereocentres - 7 of 9 defined stereocentres

More details:

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

(3β,5β,8ξ,9ξ,14α,16β)-3,16-bis(acetyloxy)-14-hydroxybufa-20,22-dienolide
(3β,5β,8ξ,9ξ,14α,16β)-3,16-Diacetoxy-14-hydroxybufa-20,22-dienolid [German] [ACD/IUPAC Name]
(3β,5β,8ξ,9ξ,14α,16β)-3,16-Diacetoxy-14-hydroxybufa-20,22-dienolide [ACD/IUPAC Name]
(3β,5β,8ξ,9ξ,14α,16β)-3,16-Diacétoxy-14-hydroxybufa-20,22-diénolide [French] [ACD/IUPAC Name]
Bufa-20,22-dienolide, 3,16-bis(acetyloxy)-14-hydroxy-, (3β,5β,8ξ,9ξ,14α,16β)- [ACD/Index Name]
Acetic acid 3-acetoxy-14-hydroxy-10,13-dimethyl-17-(6-oxo-6H-pyran-3-yl)-hexadecahydro-cyclopenta[a]phenanthren-16-yl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 596.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 102.0±6.0 kJ/mol
Flash Point: 191.9±23.6 °C
Index of Refraction: 1.570
Molar Refractivity: 128.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 171.24
ACD/KOC (pH 5.5): 1381.70
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 171.24
ACD/KOC (pH 7.4): 1381.70
Polar Surface Area: 99 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 390.3±5.0 cm3

Click to predict properties on the Chemicalize site


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