ChemSpider 2D Image | (13xi,17beta)-3-(Propionyloxy)estra-1(10),2,4-trien-17-yl nicotinate | C27H31NO4

(13ξ,17β)-3-(Propionyloxy)estra-1(10),2,4-trien-17-yl nicotinate

  • Molecular FormulaC27H31NO4
  • Average mass433.539 Da
  • Monoisotopic mass433.225311 Da
  • ChemSpider ID58817189

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(13ξ,17β)-3-(Propionyloxy)estra-1(10),2,4-trien-17-yl nicotinate [ACD/IUPAC Name]
(13ξ,17β)-3-(Propionyloxy)estra-1(10),2,4-trien-17-yl-nicotinat [German] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, (13ξ,17β)-3-(1-oxopropoxy)estra-1(10),2,4-trien-17-yl ester [ACD/Index Name]
Nicotinate de (13ξ,17β)-3-(propionyloxy)estra-1(10),2,4-trién-17-yle [French] [ACD/IUPAC Name]
4140-20-9 [RN]
estrapronicate [INN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 558.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 291.8±30.1 °C
Index of Refraction: 1.597
Molar Refractivity: 120.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.34
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 7286.23
ACD/KOC (pH 5.5): 20223.56
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 7316.17
ACD/KOC (pH 7.4): 20306.67
Polar Surface Area: 65 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 354.9±5.0 cm3

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