ChemSpider 2D Image | (8R,11R,13S,14R,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-17-[(1E)-3-hydroxy-1-propen-1-yl]-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred nam e) | C29H37NO3

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

  • Molecular FormulaC29H37NO3
  • Average mass447.609 Da
  • Monoisotopic mass447.277344 Da
  • ChemSpider ID114816414

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(8R,11R,13S,14R,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-17-[(1E)-3-hydroxy-1-propen-1-yl]-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]
(8R,11R,13S,14R,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-17-[(1E)-3-hydroxy-1-propen-1-yl]-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred nam e) [ACD/IUPAC Name]
(8R,11R,13S,14R,17S)-11-[4-(Diméthylamino)phényl]-17-hydroxy-17-[(1E)-3-hydroxy-1-propén-1-yl]-13-méthyl-1,2,6,7,8,11,12,13,14,15,16,17-dodécahydro-3H-cyclopenta[a]phénanthrén-3-one (non-preferred nam e) [French] [ACD/IUPAC Name]
Estra-4,9-dien-3-one, 11-[4-(dimethylamino)phenyl]-17-hydroxy-17-[(1E)-3-hydroxy-1-propen-1-yl]-, (8α,11β,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: 658.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.8±3.0 kJ/mol
Flash Point: 351.9±31.5 °C
Index of Refraction: 1.628
Molar Refractivity: 131.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 859.16
ACD/KOC (pH 5.5): 3641.36
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1631.07
ACD/KOC (pH 7.4): 6912.90
Polar Surface Area: 61 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 55.7±5.0 dyne/cm
Molar Volume: 369.3±5.0 cm3

Click to predict properties on the Chemicalize site


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