ChemSpider 2D Image | (8S,11R,13S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-(1-propyn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one | C29H35NO2

(8S,11R,13S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-(1-propyn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one

  • Molecular FormulaC29H35NO2
  • Average mass429.594 Da
  • Monoisotopic mass429.266785 Da
  • ChemSpider ID21498527

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

(8S,11R,13S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-(1-propin-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-on [German] [ACD/IUPAC Name]
(8S,11R,13S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-(1-propyn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one [ACD/IUPAC Name]
(8S,11R,13S)-11-[4-(Diméthylamino)phényl]-17-hydroxy-13-méthyl-17-(1-propyn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodécahydro-3H-cyclopenta[a]phénanthrén-3-one [French] [ACD/IUPAC Name]
Estra-4,9-dien-3-one, 11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(1-propyn-1-yl)-, (11β,14ξ)- [ACD/Index Name]
(11b,17b)-
84371-65-3 [RN]
Mifepristone [BAN] [INN] [USAN] [Wiki]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 628.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.8±3.0 kJ/mol
Flash Point: 334.0±31.5 °C
Index of Refraction: 1.623
Molar Refractivity: 127.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 2579.45
ACD/KOC (pH 5.5): 7998.66
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4896.89
ACD/KOC (pH 7.4): 15184.86
Polar Surface Area: 41 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 54.1±5.0 dyne/cm
Molar Volume: 362.0±5.0 cm3

Click to predict properties on the Chemicalize site


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