ChemSpider 2D Image | (8S,11R,13S,14R,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name) | C29H39NO3

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

  • Molecular FormulaC29H39NO3
  • Average mass449.625 Da
  • Monoisotopic mass449.292999 Da
  • ChemSpider ID62371060

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(8S,11R,13S,14R,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-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]
(8S,11R,13S,14R,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-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]
(8S,11R,13S,14R,17S)-11-[4-(Diméthylamino)phényl]-17-hydroxy-17-(3-hydroxypropyl)-13-méthyl-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, 11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-hydroxypropyl)-, (11α,14β,17α)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 654.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.3±3.0 kJ/mol
Flash Point: 349.8±31.5 °C
Index of Refraction: 1.615
Molar Refractivity: 131.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1086.77
ACD/KOC (pH 5.5): 4308.43
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2063.17
ACD/KOC (pH 7.4): 8179.26
Polar Surface Area: 61 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 376.0±5.0 cm3

Click to predict properties on the Chemicalize site


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