ChemSpider 2D Image | (8alpha,13alpha,17beta)-3-Hydroxyestra-1,3,5(10)-trien-17-yl heptanoate | C25H36O3

(8α,13α,17β)-3-Hydroxyestra-1,3,5(10)-trien-17-yl heptanoate

  • Molecular FormulaC25H36O3
  • Average mass384.552 Da
  • Monoisotopic mass384.266449 Da
  • ChemSpider ID114813809

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(8α,13α,17β)-3-Hydroxyestra-1,3,5(10)-trien-17-yl heptanoate [ACD/IUPAC Name]
(8α,13α,17β)-3-Hydroxyestra-1,3,5(10)-trien-17-yl-heptanoat [German] [ACD/IUPAC Name]
Heptanoate de (8α,13α,17β)-3-hydroxyestra-1,3,5(10)-trién-17-yle [French] [ACD/IUPAC Name]
Heptanoic acid, (8α,13α,17β)-3-hydroxyestra-1,3,5(10)-trien-17-yl ester [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 509.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 197.1±22.9 °C
Index of Refraction: 1.560
Molar Refractivity: 111.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.68
ACD/LogD (pH 5.5): 6.84
ACD/BCF (pH 5.5): 92323.45
ACD/KOC (pH 5.5): 124665.84
ACD/LogD (pH 7.4): 6.84
ACD/BCF (pH 7.4): 92194.39
ACD/KOC (pH 7.4): 124491.58
Polar Surface Area: 47 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 346.3±5.0 cm3

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