ChemSpider 2D Image | (13xi,17alpha)-17-Hydroxy-19-norpregna-1(10),2,4-trien-20-yn-3-yl N,N-dimethyl-beta-alaninate | C25H33NO3

(13ξ,17α)-17-Hydroxy-19-norpregna-1(10),2,4-trien-20-yn-3-yl N,N-dimethyl-β-alaninate

  • Molecular FormulaC25H33NO3
  • Average mass395.534 Da
  • Monoisotopic mass395.246033 Da
  • ChemSpider ID58817796

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(13ξ,17α)-17-Hydroxy-19-norpregna-1(10),2,4-trien-20-in-3-yl-N,N-dimethyl-β-alaninat [German] [ACD/IUPAC Name]
(13ξ,17α)-17-Hydroxy-19-norpregna-1(10),2,4-trien-20-yn-3-yl N,N-dimethyl-β-alaninate [ACD/IUPAC Name]
N,N-Diméthyl-β-alaninate de (13ξ,17α)-17-hydroxy-19-norprégna-1(10),2,4-trién-20-yn-3-yle [French] [ACD/IUPAC Name]
β-Alanine, N,N-dimethyl-, (13ξ,17β)-17-ethynyl-17-hydroxyestra-1(10),2,4-trien-3-yl ester [ACD/Index Name]
60257-22-9 [RN]
ethynylestradiol 3-dimethylaminopropionate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 521.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 269.0±30.1 °C
Index of Refraction: 1.589
Molar Refractivity: 113.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 1.03
ACD/KOC (pH 5.5): 5.54
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 35.74
ACD/KOC (pH 7.4): 192.76
Polar Surface Area: 50 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 52.4±5.0 dyne/cm
Molar Volume: 337.3±5.0 cm3

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