ChemSpider 2D Image | (13xi)-3,17-Dihydroxy(2,4,6,6,9-~2~H_5_)estra-1(10),2,4-trien-16-one | C18H17D5O3

(13ξ)-3,17-Dihydroxy(2,4,6,6,9-2H5)estra-1(10),2,4-trien-16-one

  • Molecular FormulaC18H17D5O3
  • Average mass291.396 Da
  • Monoisotopic mass291.188263 Da
  • ChemSpider ID115009866

  • defined stereocentres - 3 of 5 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(13ξ)-3,17-Dihydroxy(2,4,6,6,9-2H5)estra-1(10),2,4-trien-16-on [German] [ACD/IUPAC Name]
(13ξ)-3,17-Dihydroxy(2,4,6,6,9-2H5)estra-1(10),2,4-trien-16-one [ACD/IUPAC Name]
(13ξ)-3,17-Dihydroxy(2,4,6,6,9-2H5)estra-1(10),2,4-trién-16-one [French] [ACD/IUPAC Name]
Estra-1(10),2,4-trien-16-one-2,4,6,6,9-d5, 3,17-dihydroxy-, (13ξ)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 493.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 266.2±25.2 °C
Index of Refraction: 1.612
Molar Refractivity: 79.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.85
ACD/KOC (pH 5.5): 554.74
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.79
ACD/KOC (pH 7.4): 553.98
Polar Surface Area: 58 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 229.1±3.0 cm3

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