ChemSpider 2D Image | 3?-hydroxydesogestrel | C22H30O2

3?-hydroxydesogestrel

  • Molecular FormulaC22H30O2
  • Average mass326.472 Da
  • Monoisotopic mass326.224579 Da
  • ChemSpider ID52084100
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(3R,8S,9S,10R,13S,14S,17R)-13-Ethyl-17-ethynyl-11-methylene-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (non-preferred name) [ACD/IUPAC Name]
(3R,8S,9S,10R,13S,14S,17R)-13-Éthyl-17-éthynyl-11-méthylène-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrène-3,17-diol (non-preferred name) [French] [ACD/IUPAC Name]
(3R,8S,9S,10R,13S,14S,17R)-17-Ethinyl-13-ethyl-11-methylen-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3,17-diol (non-preferred name) [German] [ACD/IUPAC Name]
3?-hydroxydesogestrel
3α-HYDROXYDESOGESTREL
70805-84-4 [RN]
UNII:5B0JZH6AB6

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

Density: 1.1±0.1 g/cm3
Boiling Point: 470.4±45.0 °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: 210.6±23.3 °C
Index of Refraction: 1.582
Molar Refractivity: 95.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1495.81
ACD/KOC (pH 5.5): 6518.92
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1495.81
ACD/KOC (pH 7.4): 6518.90
Polar Surface Area: 40 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 49.0±5.0 dyne/cm
Molar Volume: 286.7±5.0 cm3

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