ChemSpider 2D Image | (11beta)-3-Hydroxy-11-(4-{methyl[(~2~H_3_)methyl]amino}phenyl)-20-oxo-19-norpregna-1(10),2,4-trien-17-yl acetate | C30H34D3NO4

(11β)-3-Hydroxy-11-(4-{methyl[(2H3)methyl]amino}phenyl)-20-oxo-19-norpregna-1(10),2,4-trien-17-yl acetate

  • Molecular FormulaC30H34D3NO4
  • Average mass478.638 Da
  • Monoisotopic mass478.291077 Da
  • ChemSpider ID58782085

  • defined stereocentres - 6 of 6 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(11β)-3-Hydroxy-11-(4-{methyl[(2H3)methyl]amino}phenyl)-20-oxo-19-norpregna-1(10),2,4-trien-17-yl acetate [ACD/IUPAC Name]
(11β)-3-Hydroxy-11-(4-{methyl[(2H3)methyl]amino}phenyl)-20-oxo-19-norpregna-1(10),2,4-trien-17-yl-acetat [German] [ACD/IUPAC Name]
Ethanone, 1-[(11β,17α)-17-(acetyloxy)-3-hydroxy-11-[4-(methylmethyl-d3-amino)phenyl]estra-1(10),2,4-trien-17-yl]- [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: 612.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 324.4±31.5 °C
Index of Refraction: 1.611
Molar Refractivity: 136.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.99
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 3430.42
ACD/KOC (pH 5.5): 9789.42
ACD/LogD (pH 7.4): 5.33
ACD/BCF (pH 7.4): 6548.31
ACD/KOC (pH 7.4): 18686.98
Polar Surface Area: 67 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 54.3±5.0 dyne/cm
Molar Volume: 391.7±5.0 cm3

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