ChemSpider 2D Image | (7alpha,8xi,9xi,14xi,17beta)-17-Ethynyl-17-hydroxy-7-methylestr-5(10)-en-3-one | C21H28O2

(7α,8ξ,9ξ,14ξ,17β)-17-Ethynyl-17-hydroxy-7-methylestr-5(10)-en-3-one

  • Molecular FormulaC21H28O2
  • Average mass312.446 Da
  • Monoisotopic mass312.208923 Da
  • ChemSpider ID24536259
  • defined stereocentres - 3 of 6 defined stereocentres


More details:






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

(7α,8ξ,9ξ,14ξ,17α)-17-Hydroxy-7-methyl-19-norpregn-5(10)-en-20-in-3-on [German] [ACD/IUPAC Name]
(7α,8ξ,9ξ,14ξ,17α)-17-Hydroxy-7-methyl-19-norpregn-5(10)-en-20-yn-3-one [ACD/IUPAC Name]
(7α,8ξ,9ξ,14ξ,17α)-17-Hydroxy-7-méthyl-19-norprégn-5(10)-én-20-yn-3-one [French] [ACD/IUPAC Name]
(7α,8ξ,9ξ,14ξ,17β)-17-Ethynyl-17-hydroxy-7-methylestr-5(10)-en-3-one
Estr-5(10)-en-3-one, 17-ethynyl-17-hydroxy-7-methyl-, (7α,8ξ,9ξ,14ξ,17β)- [ACD/Index Name]
Tibolone [Wiki]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 447.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 81.4±6.0 kJ/mol
Flash Point: 190.6±21.3 °C
Index of Refraction: 1.570
Molar Refractivity: 90.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 642.70
ACD/KOC (pH 5.5): 3561.02
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 642.70
ACD/KOC (pH 7.4): 3561.01
Polar Surface Area: 37 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 274.2±5.0 cm3

Click to predict properties on the Chemicalize site


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