ChemSpider 2D Image | (3beta,5alpha,8xi,9xi,14xi,17beta)-17-Acetamidoandrostan-3-yl {4-[bis(2-chloroethyl)amino]phenyl}acetate | C33H48Cl2N2O3

(3β,5α,8ξ,9ξ,14ξ,17β)-17-Acetamidoandrostan-3-yl {4-[bis(2-chloroethyl)amino]phenyl}acetate

  • Molecular FormulaC33H48Cl2N2O3
  • Average mass591.652 Da
  • Monoisotopic mass590.304199 Da
  • ChemSpider ID115553

  • defined stereocentres - 5 of 8 defined stereocentres

More details:

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

(3β,5α,8ξ,9ξ,14ξ,17β)-17-Acetamidoandrostan-3-yl {4-[bis(2-chloroethyl)amino]phenyl}acetate [ACD/IUPAC Name]
(3β,5α,8ξ,9ξ,14ξ,17β)-17-Acetamidoandrostan-3-yl-{4-[bis(2-chlorethyl)amino]phenyl}acetat [German] [ACD/IUPAC Name]
{4-[Bis(2-chloroéthyl)amino]phényl}acétate de (3β,5α,8ξ,9ξ,14ξ,17β)-17-acétamidoandrostan-3-yle [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-[bis(2-chloroethyl)amino]-, (3β,5α,8ξ,9ξ,14ξ,17β)-17-(acetylamino)androstan-3-yl ester [ACD/Index Name]
(3β,5α,17β)-17-(Acetylamino)androstan-3-yl 4-(bis(2-chloroethyl)amino)benzeneacetate
110320-70-2 [RN]
17-Acetamido-5-androstan-3-ol-4-bis(2-chloroethyl)aminophenylacetate
Aaceap
Benzeneacetic acid, 4-(bis(2-chloroethyl)amino)-, (3β,5α,17β)-17-(acetylamino)androstan-3-yl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 707.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.4±3.0 kJ/mol
Flash Point: 381.4±31.5 °C
Index of Refraction: 1.572
Molar Refractivity: 162.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 7.36
ACD/LogD (pH 5.5): 6.87
ACD/BCF (pH 5.5): 96365.27
ACD/KOC (pH 5.5): 126698.16
ACD/LogD (pH 7.4): 6.89
ACD/BCF (pH 7.4): 101343.73
ACD/KOC (pH 7.4): 133243.69
Polar Surface Area: 59 Å2
Polarizability: 64.5±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 494.1±5.0 cm3

Click to predict properties on the Chemicalize site


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