ChemSpider 2D Image | (8alpha,13alpha,14beta,17alpha)-3-Hydroxy(2,4,16,16-~2~H_4_)estra-1,3,5(10)-trien-17-yl valerate | C23H28D4O3

(8α,13α,14β,17α)-3-Hydroxy(2,4,16,16-2H4)estra-1,3,5(10)-trien-17-yl valerate

  • Molecular FormulaC23H28D4O3
  • Average mass360.523 Da
  • Monoisotopic mass360.260254 Da
  • ChemSpider ID111311561

  • defined stereocentres - 5 of 5 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(8α,13α,14β,17α)-3-Hydroxy(2,4,16,16-2H4)estra-1,3,5(10)-trien-17-yl valerate [ACD/IUPAC Name]
(8α,13α,14β,17α)-3-Hydroxy(2,4,16,16-2H4)estra-1,3,5(10)-trien-17-ylvalerat [German] [ACD/IUPAC Name]
Pentanoic acid, (8α,13α,14β,17α)-3-hydroxyestra-1,3,5(10)-trien-17-yl-2,4,16,16-d4 ester [ACD/Index Name]
Valérate de (8α,13α,14β,17α)-3-hydroxy(2,4,16,16-2H4)estra-1,3,5(10)-trién-17-yle [French] [ACD/IUPAC 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: 486.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 191.1±21.5 °C
Index of Refraction: 1.568
Molar Refractivity: 102.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.62
ACD/LogD (pH 5.5): 5.75
ACD/BCF (pH 5.5): 13720.17
ACD/KOC (pH 5.5): 31849.90
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 13700.98
ACD/KOC (pH 7.4): 31805.34
Polar Surface Area: 47 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 47.3±5.0 dyne/cm
Molar Volume: 314.0±5.0 cm3

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