ChemSpider 2D Image | 17-[(1Z)-1-(2-Acetoxy-5-methylphenyl)-3-hydroxy-3-methyl-1-buten-1-yl]estra-1,3,5(10),16-tetraen-3-yl benzoate | C39H42O5

17-[(1Z)-1-(2-Acetoxy-5-methylphenyl)-3-hydroxy-3-methyl-1-buten-1-yl]estra-1,3,5(10),16-tetraen-3-yl benzoate

  • Molecular FormulaC39H42O5
  • Average mass590.748 Da
  • Monoisotopic mass590.303223 Da
  • ChemSpider ID8802610

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

17-[(1Z)-1-(2-Acetoxy-5-methylphenyl)-3-hydroxy-3-methyl-1-buten-1-yl]estra-1,3,5(10),16-tetraen-3-yl benzoate [ACD/IUPAC Name]
17-[(1Z)-1-(2-Acetoxy-5-methylphenyl)-3-hydroxy-3-methyl-1-buten-1-yl]estra-1,3,5(10),16-tetraen-3-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de 17-[(1Z)-1-(2-acétoxy-5-méthylphényl)-3-hydroxy-3-méthyl-1-butén-1-yl]estra-1,3,5(10),16-tétraén-3-yle [French] [ACD/IUPAC Name]
Estra-1,3,5(10),16-tetraen-3-ol, 17-[(1Z)-1-[2-(acetyloxy)-5-methylphenyl]-3-hydroxy-3-methyl-1-buten-1-yl]-, 3-benzoate [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: 721.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.7±3.0 kJ/mol
Flash Point: 222.1±26.4 °C
Index of Refraction: 1.604
Molar Refractivity: 173.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 9.47
ACD/LogD (pH 5.5): 8.41
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 895847.88
ACD/LogD (pH 7.4): 8.41
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 895847.88
Polar Surface Area: 73 Å2
Polarizability: 68.6±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 502.7±3.0 cm3

Click to predict properties on the Chemicalize site


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