ChemSpider 2D Image | (3beta,10xi,12beta,14beta)-3,14-Dihydroxy-8-methyl-20-oxo-19-norpregn-5-en-12-yl (2E)-2-methyl-2-butenoate | C26H38O5

(3β,10ξ,12β,14β)-3,14-Dihydroxy-8-methyl-20-oxo-19-norpregn-5-en-12-yl (2E)-2-methyl-2-butenoate

  • Molecular FormulaC26H38O5
  • Average mass430.577 Da
  • Monoisotopic mass430.271912 Da
  • ChemSpider ID57641779
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 8 defined stereocentres


More details:






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

(2E)-2-Méthyl-2-buténoate de (3β,10ξ,12β,14β)-3,14-dihydroxy-8-méthyl-20-oxo-19-norprégn-5-én-12-yle [French] [ACD/IUPAC Name]
(3β,10ξ,12β,14β)-3,14-Dihydroxy-8-methyl-20-oxo-19-norpregn-5-en-12-yl (2E)-2-methyl-2-butenoate [ACD/IUPAC Name]
(3β,10ξ,12β,14β)-3,14-Dihydroxy-8-methyl-20-oxo-19-norpregn-5-en-12-yl-(2E)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (3β,10ξ,12β,14β,17β)-17-acetyl-3,14-dihydroxy-8-methylestr-5-en-12-yl ester, (2E)- [ACD/Index Name]
742058-65-7 [RN]
Pregn-5-en-20-one, 3,14-dihydroxy-12-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-, (3[β],12[β],14[β])-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 558.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.6±6.0 kJ/mol
Flash Point: 181.5±23.6 °C
Index of Refraction: 1.564
Molar Refractivity: 118.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 662.45
ACD/KOC (pH 5.5): 3639.03
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 662.45
ACD/KOC (pH 7.4): 3639.02
Polar Surface Area: 84 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 49.0±5.0 dyne/cm
Molar Volume: 364.6±5.0 cm3

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