ChemSpider 2D Image | (1S)-1-{[(17beta)-3-Acetoxyestra-1,3,5(10)-trien-17-yl]oxy}-2,2,2-trichloroethyl acetate | C24H29Cl3O5

(1S)-1-{[(17β)-3-Acetoxyestra-1,3,5(10)-trien-17-yl]oxy}-2,2,2-trichloroethyl acetate

  • Molecular FormulaC24H29Cl3O5
  • Average mass503.843 Da
  • Monoisotopic mass502.108063 Da
  • ChemSpider ID34989697
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(1S)-1-{[(17β)-3-Acetoxyestra-1,3,5(10)-trien-17-yl]oxy}-2,2,2-trichlorethyl-acetat [German] [ACD/IUPAC Name]
(1S)-1-{[(17β)-3-Acetoxyestra-1,3,5(10)-trien-17-yl]oxy}-2,2,2-trichloroethyl acetate [ACD/IUPAC Name]
Acétate de (1S)-1-{[(17β)-3-acétoxyestra-1,3,5(10)-trién-17-yl]oxy}-2,2,2-trichloroéthyle [French] [ACD/IUPAC Name]
Estra-1,3,5(10)-trien-3-ol, 17-[(1S)-1-(acetyloxy)-2,2,2-trichloroethoxy]-, acetate, (17β)- [ACD/Index Name]
15686-44-9 [RN]
CLOXESTRADIOL ACETATE
UNII-CWU34U962K

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 604.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 197.5±30.5 °C
Index of Refraction: 1.572
Molar Refractivity: 123.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 7.99
ACD/LogD (pH 5.5): 7.01
ACD/BCF (pH 5.5): 125118.77
ACD/KOC (pH 5.5): 154967.75
ACD/LogD (pH 7.4): 7.01
ACD/BCF (pH 7.4): 125118.77
ACD/KOC (pH 7.4): 154967.75
Polar Surface Area: 62 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 376.5±5.0 cm3

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