ChemSpider 2D Image | (8S,11R,13S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-17-(3-hydroxy-1-propyn-1-yl)-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one | C29H35NO3

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

  • Molecular FormulaC29H35NO3
  • Average mass445.593 Da
  • Monoisotopic mass445.261688 Da
  • ChemSpider ID23976452

  • 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-17-(3-hydroxy-1-propin-1-yl)-13-methyl-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-17-(3-hydroxy-1-propyn-1-yl)-13-methyl-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-17-(3-hydroxy-1-propyn-1-yl)-13-méthyl-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-(3-hydroxy-1-propyn-1-yl)-, (11β,14ξ)- [ACD/Index Name]
(11b,17b)-
105012-15-5 [RN]
22-Hydroxy Mifepristone
22-HydroxyMifepristone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 676.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.3±3.0 kJ/mol
Flash Point: 362.9±31.5 °C
Index of Refraction: 1.639
Molar Refractivity: 129.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 612.67
ACD/KOC (pH 5.5): 2858.58
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1163.11
ACD/KOC (pH 7.4): 5426.79
Polar Surface Area: 61 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 59.7±5.0 dyne/cm
Molar Volume: 359.3±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement