ChemSpider 2D Image | desogestrel ? 3-isomer | C22H30O

desogestrel ? 3-isomer

  • Molecular FormulaC22H30O
  • Average mass310.473 Da
  • Monoisotopic mass310.229675 Da
  • ChemSpider ID32699690

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(5S,8S,9R,10S,13S,14S,17R)-13-Ethyl-17-ethynyl-11-methylene-2,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol [ACD/IUPAC Name]
(5S,8S,9R,10S,13S,14S,17R)-13-Éthyl-17-éthynyl-11-méthylène-2,5,6,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrén-17-ol [French] [ACD/IUPAC Name]
(5S,8S,9R,10S,13S,14S,17R)-13-Ethyl-17-ethynyl-11-methylene-2,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol (non-preferred name) [ACD/IUPAC Name]
(5S,8S,9R,10S,13S,14S,17R)-13-Éthyl-17-éthynyl-11-méthylène-2,5,6,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrén-17-ol (non-preferred name) [French] [ACD/IUPAC Name]
(5S,8S,9R,10S,13S,14S,17R)-17-Ethinyl-13-ethyl-11-methylen-2,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol [German] [ACD/IUPAC Name]
(5S,8S,9R,10S,13S,14S,17R)-17-Ethinyl-13-ethyl-11-methylen-2,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol (non-preferred name) [German] [ACD/IUPAC Name]
desogestrel ? 3-isomer
?5?,17??-13-Ethyl-11-methylene-18,19-dinorpregn-3-en-20-yn-17-ol
201360-82-9 [RN]
Desogestrel δ 3-isomer
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 413.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 77.0±6.0 kJ/mol
Flash Point: 180.0±21.7 °C
Index of Refraction: 1.566
Molar Refractivity: 94.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.48
ACD/LogD (pH 5.5): 5.29
ACD/BCF (pH 5.5): 6140.48
ACD/KOC (pH 5.5): 17913.76
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 6140.46
ACD/KOC (pH 7.4): 17913.72
Polar Surface Area: 20 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 43.9±5.0 dyne/cm
Molar Volume: 289.5±5.0 cm3

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