ChemSpider 2D Image | (8S,11R,13S,14S,16S)-11-[4-(Dimethylamino)phenyl]-16-hydroxy-13-methyl-17-[(1Z)-1-propen-1-yl]-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name) | C29H37NO2

(8S,11R,13S,14S,16S)-11-[4-(Dimethylamino)phenyl]-16-hydroxy-13-methyl-17-[(1Z)-1-propen-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 FormulaC29H37NO2
  • Average mass431.610 Da
  • Monoisotopic mass431.282440 Da
  • ChemSpider ID77499228

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(8S,11R,13S,14S,16S)-11-[4-(Dimethylamino)phenyl]-16-hydroxy-13-methyl-17-[(1Z)-1-propen-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]
(8S,11R,13S,14S,16S)-11-[4-(Dimethylamino)phenyl]-16-hydroxy-13-methyl-17-[(1Z)-1-propen-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]
(8S,11R,13S,14S,16S)-11-[4-(Diméthylamino)phényl]-16-hydroxy-13-méthyl-17-[(1Z)-1-propén-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, 11-[4-(dimethylamino)phenyl]-16-hydroxy-17-[(1Z)-1-propen-1-yl]-, (11β,16β)- [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: 600.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 316.7±31.5 °C
Index of Refraction: 1.612
Molar Refractivity: 129.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 3177.00
ACD/KOC (pH 5.5): 9269.83
ACD/LogD (pH 7.4): 5.28
ACD/BCF (pH 7.4): 6065.67
ACD/KOC (pH 7.4): 17698.36
Polar Surface Area: 41 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 50.0±5.0 dyne/cm
Molar Volume: 372.9±5.0 cm3

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