ChemSpider 2D Image | (3beta)-17-Oxoandrost-5-en-3-yl {4-[bis(2-chloroethyl)amino]phenyl}acetate | C31H41Cl2NO3

(3β)-17-Oxoandrost-5-en-3-yl {4-[bis(2-chloroethyl)amino]phenyl}acetate

  • Molecular FormulaC31H41Cl2NO3
  • Average mass546.568 Da
  • Monoisotopic mass545.246338 Da
  • ChemSpider ID171389

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3β)-17-Oxoandrost-5-en-3-yl {4-[bis(2-chloroethyl)amino]phenyl}acetate [ACD/IUPAC Name]
(3β)-17-Oxoandrost-5-en-3-yl-{4-[bis(2-chlorethyl)amino]phenyl}acetat [German] [ACD/IUPAC Name]
{4-[Bis(2-chloroéthyl)amino]phényl}acétate de (3β)-17-oxoandrost-5-én-3-yle [French] [ACD/IUPAC Name]
Androst-5-en-17-one, 3β-hydroxy-, (p-(bis(2-chloroethyl)amino)phenyl)acetate (8CI)
Benzeneacetic acid, 4-[bis(2-chloroethyl)amino]-, (3β)-17-oxoandrost-5-en-3-yl ester [ACD/Index Name]
(3β)-3-(((4-(Bis(2-chloroethyl)amino)phenyl)acetyl)oxy)androst-5-en-17-one
24141-90-0 [RN]
3β-Hydroxyandrost-5-en-17-one-p-[bis(2-chloroethyl)aminopheny l]acetate
3β-Hydroxyandrost-5-en-17-one-p-[bis(2-chloroethyl)aminophenyl]acetate
Androst-5-en-17-one, 3-(((4-(bis(2-chloroethyl)amino)phenyl)acetyl)oxy)-, (3β)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCI60_000498 [DBID]
NSC 121210 [DBID]
NSC121210 [DBID]
NSC-121210 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 650.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 346.9±31.5 °C
Index of Refraction: 1.584
Molar Refractivity: 149.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 6.75
ACD/LogD (pH 5.5): 6.46
ACD/BCF (pH 5.5): 47254.82
ACD/KOC (pH 5.5): 76081.23
ACD/LogD (pH 7.4): 6.48
ACD/BCF (pH 7.4): 49686.08
ACD/KOC (pH 7.4): 79995.61
Polar Surface Area: 47 Å2
Polarizability: 59.3±0.5 10-24cm3
Surface Tension: 50.3±5.0 dyne/cm
Molar Volume: 446.5±5.0 cm3

Click to predict properties on the Chemicalize site


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