ChemSpider 2D Image | (8S,9S,10R,13S,14S,17S)-13-Ethyl-17-(~2~H)ethynyl-17-hydroxy-11-methylene(2,2,4,6,6,10-~2~H_6_)-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name ) | C22H21D7O2

(8S,9S,10R,13S,14S,17S)-13-Ethyl-17-(2H)ethynyl-17-hydroxy-11-methylene(2,2,4,6,6,10-2H6)-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name )

  • Molecular FormulaC22H21D7O2
  • Average mass331.500 Da
  • Monoisotopic mass331.252869 Da
  • ChemSpider ID58784319

  • defined stereocentres - 6 of 6 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(8S,9S,10R,13S,14S,17S)-13-Ethyl-17-(2H)ethynyl-17-hydroxy-11-methylene(2,2,4,6,6,10-2H6)-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name 
) [ACD/IUPAC Name]
(8S,9S,10R,13S,14S,17S)-13-Éthyl-17-(2H)éthynyl-17-hydroxy-11-méthylène(2,2,4,6,6,10-2H6)-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-3H-cyclopenta[a]phénanthrén-3-one (non-preferred name 
) [French] [ACD/IUPAC Name]
(8S,9S,10R,13S,14S,17S)-17-(2H)Ethinyl-13-ethyl-17-hydroxy-11-methylen(2,2,4,6,6,10-2H6)-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-on (non-preferred name) [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 473.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 84.9±6.0 kJ/mol
Flash Point: 201.1±21.3 °C
Index of Refraction: 1.575
Molar Refractivity: 94.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 245.20
ACD/KOC (pH 5.5): 1786.60
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 245.20
ACD/KOC (pH 7.4): 1786.60
Polar Surface Area: 37 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 47.2±5.0 dyne/cm
Molar Volume: 285.7±5.0 cm3

Click to predict properties on the Chemicalize site


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