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ChemSpider 2D Image | (11beta,13xi)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl 4-{4-[bis(2-chloroethyl)amino]phenyl}butanoate | C35H45Cl2NO6

(11β,13ξ)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl 4-{4-[bis(2-chloroethyl)amino]phenyl}butanoate

  • Molecular FormulaC35H45Cl2NO6
  • Average mass646.641 Da
  • Monoisotopic mass645.262390 Da
  • ChemSpider ID58816977
  • defined stereocentres - 6 of 7 defined stereocentres


More details:






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

(11β,13ξ)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl 4-{4-[bis(2-chloroethyl)amino]phenyl}butanoate [ACD/IUPAC Name]
(11β,13ξ)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl-4-{4-[bis(2-chlorethyl)amino]phenyl}butanoat [German] [ACD/IUPAC Name]
4-{4-[Bis(2-chloroéthyl)amino]phényl}butanoate de (11β,13ξ)-11,17-dihydroxy-3,20-dioxoprégna-1,4-dién-21-yle [French] [ACD/IUPAC Name]
Benzenebutanoic acid, 4-[bis(2-chloroethyl)amino]-, (11β,13ξ)-11,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl ester [ACD/Index Name]
29069-24-7 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 791.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.7±3.0 kJ/mol
Flash Point: 432.5±32.9 °C
Index of Refraction: 1.607
Molar Refractivity: 171.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 5.36
ACD/BCF (pH 5.5): 6770.87
ACD/KOC (pH 5.5): 18505.96
ACD/LogD (pH 7.4): 5.42
ACD/BCF (pH 7.4): 7710.19
ACD/KOC (pH 7.4): 21073.27
Polar Surface Area: 104 Å2
Polarizability: 67.8±0.5 10-24cm3
Surface Tension: 58.8±5.0 dyne/cm
Molar Volume: 495.6±5.0 cm3

Click to predict properties on the Chemicalize site






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