ChemSpider 2D Image | (3beta,5alpha,11alpha,12beta,14beta)-3-Hydroxy-20-oxo-8,14-epoxypregnane-11,12-diyl (2E,2'E)bis(2-methyl-2-butenoate) | C31H44O7

(3β,5α,11α,12β,14β)-3-Hydroxy-20-oxo-8,14-epoxypregnane-11,12-diyl (2E,2'E)bis(2-methyl-2-butenoate)

  • Molecular FormulaC31H44O7
  • Average mass528.677 Da
  • Monoisotopic mass528.308716 Da
  • ChemSpider ID8431877

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2E,2'E)Bis(2-méthyl-2-buténoate) de (3β,5α,11α,12β,14β)-3-hydroxy-20-oxo-8,14-époxyprégnane-11,12-diyle [French] [ACD/IUPAC Name]
(3β,5α,11α,12β,14β)-3-Hydroxy-20-oxo-8,14-epoxypregnan-11,12-diyl-(2E,2'E)bis(2-methyl-2-butenoat) [German] [ACD/IUPAC Name]
(3β,5α,11α,12β,14β)-3-Hydroxy-20-oxo-8,14-epoxypregnane-11,12-diyl (2E,2'E)bis(2-methyl-2-butenoate) [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (3β,5α,11α,12β,14β)-8,14-epoxy-3-hydroxy-20-oxopregnane-11,12-diyl ester, (2E,2'E)- [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: 622.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.7±6.0 kJ/mol
Flash Point: 194.3±25.0 °C
Index of Refraction: 1.559
Molar Refractivity: 141.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1242.34
ACD/KOC (pH 5.5): 5707.63
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1242.34
ACD/KOC (pH 7.4): 5707.63
Polar Surface Area: 102 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 48.6±5.0 dyne/cm
Molar Volume: 438.8±5.0 cm3

Click to predict properties on the Chemicalize site


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