ChemSpider 2D Image | (11beta,13xi,20S)-11,17,20,21-Tetrahydroxy(9,11,12,12-~2~H_4_)pregn-4-en-3-one | C21H28D4O5

(11β,13ξ,20S)-11,17,20,21-Tetrahydroxy(9,11,12,12-2H4)pregn-4-en-3-one

  • Molecular FormulaC21H28D4O5
  • Average mass368.500 Da
  • Monoisotopic mass368.250092 Da
  • ChemSpider ID107449272

  • defined stereocentres - 7 of 8 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(11β,13ξ,20S)-11,17,20,21-Tetrahydroxy(9,11,12,12-2H4)pregn-4-en-3-on [German] [ACD/IUPAC Name]
(11β,13ξ,20S)-11,17,20,21-Tetrahydroxy(9,11,12,12-2H4)pregn-4-en-3-one [ACD/IUPAC Name]
(11β,13ξ,20S)-11,17,20,21-Tétrahydroxy(9,11,12,12-2H4)prégn-4-én-3-one [French] [ACD/IUPAC Name]
Pregn-4-en-3-one-9,11,12,12-d4, 11,17,20,21-tetrahydroxy-, (11β,13ξ,20S)- [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: 586.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.6±6.0 kJ/mol
Flash Point: 322.6±26.6 °C
Index of Refraction: 1.603
Molar Refractivity: 97.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.19
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 3.66
ACD/KOC (pH 5.5): 88.17
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 3.66
ACD/KOC (pH 7.4): 88.17
Polar Surface Area: 98 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 60.9±5.0 dyne/cm
Molar Volume: 282.4±5.0 cm3

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