ChemSpider 2D Image | (11beta)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl 3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoate | C32H35NO8

(11β)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl 3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoate

  • Molecular FormulaC32H35NO8
  • Average mass561.622 Da
  • Monoisotopic mass561.236267 Da
  • ChemSpider ID168776
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(11β)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl 3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoate [ACD/IUPAC Name]
(11β)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl-3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoat [German] [ACD/IUPAC Name]
3-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoate de (11β)-11,17-dihydroxy-3,20-dioxoprégn-4-én-21-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-, (11β)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl ester [ACD/Index Name]
Pregn-4-ene-3,20-dione, 21-((3-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)benzoyl)oxy)-11,17-dihydroxy-, (11β)-
73499-12-4 [RN]
Cortisol-21-3-maleimidobenzoate
Cortisol-21-m-maleimidobenzoate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 769.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.6±3.0 kJ/mol
Flash Point: 419.4±32.9 °C
Index of Refraction: 1.650
Molar Refractivity: 145.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.74
ACD/KOC (pH 5.5): 227.15
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.74
ACD/KOC (pH 7.4): 227.15
Polar Surface Area: 138 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 69.7±5.0 dyne/cm
Molar Volume: 399.8±5.0 cm3

Click to predict properties on the Chemicalize site






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