ChemSpider 2D Image | (3alpha,5beta,8xi,9xi,14xi)-3-Hydroxypregnan-20-one | C21H34O2

(3α,5β,8ξ,9ξ,14ξ)-3-Hydroxypregnan-20-one

  • Molecular FormulaC21H34O2
  • Average mass318.493 Da
  • Monoisotopic mass318.255890 Da
  • ChemSpider ID23141070
  • defined stereocentres - 5 of 8 defined stereocentres


More details:






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

(3α,5β,8ξ,9ξ,14ξ)-3-Hydroxypregnan-20-on [German] [ACD/IUPAC Name]
(3α,5β,8ξ,9ξ,14ξ)-3-Hydroxypregnan-20-one [ACD/IUPAC Name]
(3α,5β,8ξ,9ξ,14ξ)-3-Hydroxyprégnan-20-one [French] [ACD/IUPAC Name]
Pregnan-20-one, 3-hydroxy-, (3α,5β,8ξ,9ξ,14ξ)- [ACD/Index Name]
1-((3R,5R,10S,13S,17S)-3-Hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-ethanone
1-((3R,5R,10S,14S)-3-Hydroxy-10-methyl-13-(S)-methyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-ethanone
1-(3-Hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-ethanone

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 431.2±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 79.3±6.0 kJ/mol
Flash Point: 183.9±13.8 °C
Index of Refraction: 1.524
Molar Refractivity: 92.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1046.69
ACD/KOC (pH 5.5): 5048.77
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1046.69
ACD/KOC (pH 7.4): 5048.77
Polar Surface Area: 37 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 302.4±3.0 cm3

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