ChemSpider 2D Image | (17beta)-3-Hydroxy(6,6,9-~2~H_3_)estra-1(10),2,4-trien-17-yl (~2~H_9_)pentanoate | C23H20D12O3

(17β)-3-Hydroxy(6,6,9-2H3)estra-1(10),2,4-trien-17-yl (2H9)pentanoate

  • Molecular FormulaC23H20D12O3
  • Average mass368.572 Da
  • Monoisotopic mass368.310455 Da
  • ChemSpider ID115010998

  • 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

(2H9)Pentanoate de (17β)-3-hydroxy(6,6,9-2H3)estra-1(10),2,4-trién-17-yle [French] [ACD/IUPAC Name]
(17β)-3-Hydroxy(6,6,9-2H3)estra-1(10),2,4-trien-17-yl (2H9)pentanoate [ACD/IUPAC Name]
(17β)-3-Hydroxy(6,6,9-2H3)estra-1(10),2,4-trien-17-yl-(2H9)pentanoat [German] [ACD/IUPAC Name]
Pentanoic-d9 acid, (17β)-3-hydroxyestra-1(10),2,4-trien-17-yl-6,6,9-d3 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: 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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