ChemSpider 2D Image | (3alpha,5alpha)-3,21-Dihydroxy(17,21,21-~2~H_3_)pregnan-20-one | C21H31D3O3

(3α,5α)-3,21-Dihydroxy(17,21,21-2H3)pregnan-20-one

  • Molecular FormulaC21H31D3O3
  • Average mass337.511 Da
  • Monoisotopic mass337.269623 Da
  • ChemSpider ID115009198

  • defined stereocentres - 8 of 8 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(3α,5α)-3,21-Dihydroxy(17,21,21-2H3)pregnan-20-on [German] [ACD/IUPAC Name]
(3α,5α)-3,21-Dihydroxy(17,21,21-2H3)pregnan-20-one [ACD/IUPAC Name]
(3α,5α)-3,21-Dihydroxy(17,21,21-2H3)prégnan-20-one [French] [ACD/IUPAC Name]
Pregnan-20-one-17,21,21-d3, 3,21-dihydroxy-, (3α,5α)- [ACD/Index Name]
203805-98-5 [RN]
5-α-PREGNANE-3-α,21-DIOL-20-ONE (17,21,21-D3, 95%)

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

Density: 1.1±0.1 g/cm3
Boiling Point: 470.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 84.5±6.0 kJ/mol
Flash Point: 252.3±16.9 °C
Index of Refraction: 1.540
Molar Refractivity: 94.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 373.70
ACD/KOC (pH 5.5): 2415.53
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 373.70
ACD/KOC (pH 7.4): 2415.53
Polar Surface Area: 58 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 299.9±3.0 cm3

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