ChemSpider 2D Image | (8alpha,9beta,13alpha,14beta,17alpha)-2-Methoxy(1,4,16,16,17-~2~H_5_)estra-1,3,5(10)-triene-3,17-diol | C19H21D5O3

(8α,9β,13α,14β,17α)-2-Methoxy(1,4,16,16,17-2H5)estra-1,3,5(10)-triene-3,17-diol

  • Molecular FormulaC19H21D5O3
  • Average mass307.439 Da
  • Monoisotopic mass307.219574 Da
  • ChemSpider ID114553465

  • 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,9β,13α,14β,17α)-2-Methoxy(1,4,16,16,17-2H5)estra-1,3,5(10)-trien-3,17-diol [German] [ACD/IUPAC Name]
(8α,9β,13α,14β,17α)-2-Methoxy(1,4,16,16,17-2H5)estra-1,3,5(10)-triene-3,17-diol [ACD/IUPAC Name]
(8α,9β,13α,14β,17α)-2-Méthoxy(1,4,16,16,17-2H5)estra-1,3,5(10)-triène-3,17-diol [French] [ACD/IUPAC Name]
Estra-1,3,5(10)-triene-1,4,16,16,17-d5-3,17-diol, 2-methoxy-, (8α,9β,13α,14β,17α)- [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: 464.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 234.7±28.7 °C
Index of Refraction: 1.586
Molar Refractivity: 86.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 210.84
ACD/KOC (pH 5.5): 1603.55
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 210.57
ACD/KOC (pH 7.4): 1601.57
Polar Surface Area: 50 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 256.6±3.0 cm3

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