ChemSpider 2D Image | (8R,9S,10R,13R,14S,17R)-13-Ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one | C21H28O2

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

  • Molecular FormulaC21H28O2
  • Average mass312.446 Da
  • Monoisotopic mass312.208923 Da
  • ChemSpider ID31045876

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(8R,9S,10R,13R,14S,17R)-13-Ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one [ACD/IUPAC Name]
(8R,9S,10R,13R,14S,17R)-13-Éthyl-17-éthynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-3H-cyclopenta[a]phénanthrén-3-one [French] [ACD/IUPAC Name]
(8R,9S,10R,13R,14S,17R)-17-Ethinyl-13-ethyl-17-hydroxy-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-on [German] [ACD/IUPAC Name]
100021-05-4 [RN]
5(6)-Dehydro-4(5)-dihydro D-(-)-Norgestrel

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

Density: 1.1±0.1 g/cm3
Boiling Point: 459.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.0±6.0 kJ/mol
Flash Point: 195.4±21.3 °C
Index of Refraction: 1.571
Molar Refractivity: 90.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 195.10
ACD/KOC (pH 5.5): 1516.96
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 195.10
ACD/KOC (pH 7.4): 1516.96
Polar Surface Area: 37 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 48.3±5.0 dyne/cm
Molar Volume: 274.3±5.0 cm3

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