ChemSpider 2D Image | (8R,9S,10R,13S,14S,17R)-17-Acetyl-10-{2-[(8R,9S,10R,13R,14S,17R)-17-acetyl-17-hydroxy-10-methyl-3-oxo-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-13H-cyclopenta[a]phenanthren-13-yl]ethyl}-17-hyd roxy-13-methyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name) | C42H58O6

(8R,9S,10R,13S,14S,17R)-17-Acetyl-10-{2-[(8R,9S,10R,13R,14S,17R)-17-acetyl-17-hydroxy-10-methyl-3-oxo-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-13H-cyclopenta[a]phenanthren-13-yl]ethyl}-17-hyd roxy-13-methyl-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 FormulaC42H58O6
  • Average mass658.906 Da
  • Monoisotopic mass658.423340 Da
  • ChemSpider ID103835333

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(8R,9S,10R,13S,14S,17R)-17-Acetyl-10-{2-[(8R,9S,10R,13R,14S,17R)-17-acetyl-17-hydroxy-10-methyl-3-oxo-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-13H-cyclopenta[a]phenanthren-13-yl]ethyl}-17-hyd roxy-13-methyl-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]
(8R,9S,10R,13S,14S,17R)-17-Acetyl-10-{2-[(8R,9S,10R,13R,14S,17R)-17-acetyl-17-hydroxy-10-methyl-3-oxo-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-13H-cyclopenta[a]phenanthren-13-yl]ethyl}-17-hyd roxy-13-methyl-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]
(8R,9S,10R,13S,14S,17R)-17-Acétyl-10-{2-[(8R,9S,10R,13R,14S,17R)-17-acétyl-17-hydroxy-10-méthyl-3-oxo-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tétradécahydro-13H-cyclopenta[a]phénanthrén-13-yl]éthyl}-17-hyd roxy-13-méthyl-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]
17-Hydroxy-pregn-4-ene-3,20-dione
68-96-2 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 796.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.4 mmHg at 25°C
Enthalpy of Vaporization: 132.0±6.0 kJ/mol
Flash Point: 449.5±29.4 °C
Index of Refraction: 1.599
Molar Refractivity: 183.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2803.35
ACD/KOC (pH 5.5): 10219.81
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2803.33
ACD/KOC (pH 7.4): 10219.76
Polar Surface Area: 109 Å2
Polarizability: 72.6±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 535.8±5.0 cm3

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