ChemSpider 2D Image | (11beta)-17-[(Ethoxycarbonyl)oxy]-11-hydroxy-3,20-dioxopregna-1,4-dien-21-yl (3,3,3-~2~H_3_)propanoate | C27H33D3O8

(11β)-17-[(Ethoxycarbonyl)oxy]-11-hydroxy-3,20-dioxopregna-1,4-dien-21-yl (3,3,3-2H3)propanoate

  • Molecular FormulaC27H33D3O8
  • Average mass491.588 Da
  • Monoisotopic mass491.259857 Da
  • ChemSpider ID58785014

  • defined stereocentres - 7 of 7 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(11β)-17-[(Ethoxycarbonyl)oxy]-11-hydroxy-3,20-dioxopregna-1,4-dien-21-yl (3,3,3-2H3)propanoate [ACD/IUPAC Name]
(11β)-17-[(Ethoxycarbonyl)oxy]-11-hydroxy-3,20-dioxopregna-1,4-dien-21-yl-(3,3,3-2H3)propanoat [German] [ACD/IUPAC Name]
(3,3,3-2H3)Propanoate de (11β)-17-[(éthoxycarbonyl)oxy]-11-hydroxy-3,20-dioxoprégna-1,4-dién-21-yle [French] [ACD/IUPAC Name]
Propanoic-3,3,3-d3 acid, (11β)-17-[(ethoxycarbonyl)oxy]-11-hydroxy-3,20-dioxopregna-1,4-dien-21-yl ester [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 640.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.4±6.0 kJ/mol
Flash Point: 209.4±25.0 °C
Index of Refraction: 1.560
Molar Refractivity: 125.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 245.22
ACD/KOC (pH 5.5): 1786.67
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 245.22
ACD/KOC (pH 7.4): 1786.67
Polar Surface Area: 116 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 52.3±5.0 dyne/cm
Molar Volume: 388.5±5.0 cm3

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