ChemSpider 2D Image | (11R,13S,17S)-17-Hydroxy-13-methyl-11-{4-[(~2~H_3_)methylamino]phenyl}-17-(1-propyn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name) | C28H30D3NO2

(11R,13S,17S)-17-Hydroxy-13-methyl-11-{4-[(2H3)methylamino]phenyl}-17-(1-propyn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)

  • Molecular FormulaC28H30D3NO2
  • Average mass418.586 Da
  • Monoisotopic mass418.269958 Da
  • ChemSpider ID94269979

  • defined stereocentres - 3 of 5 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(11R,13S,17S)-17-Hydroxy-13-methyl-11-{4-[(2H3)methylamino]phenyl}-17-(1-propin-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-on (non-preferred name) [German] [ACD/IUPAC Name]
(11R,13S,17S)-17-Hydroxy-13-methyl-11-{4-[(2H3)methylamino]phenyl}-17-(1-propyn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name) [ACD/IUPAC Name]
(11R,13S,17S)-17-Hydroxy-13-méthyl-11-{4-[(2H3)méthylamino]phényl}-17-(1-propyn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodécahydro-3H-cyclopenta[a]phénanthrén-3-one (non-preferred name) [French] [ACD/IUPAC Name]
Estra-4,9-dien-3-one, 17-hydroxy-11-[4-(methyl-d3-amino)phenyl]-17-(1-propyn-1-yl)-, (8ξ,11β,14ξ,17β)- [ACD/Index Name]
N-desmethylmifepristone D3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 628.9±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: 334.1±31.5 °C
Index of Refraction: 1.626
Molar Refractivity: 122.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1699.99
ACD/KOC (pH 5.5): 6624.98
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2208.39
ACD/KOC (pH 7.4): 8606.23
Polar Surface Area: 49 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 54.6±5.0 dyne/cm
Molar Volume: 347.1±5.0 cm3

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