ChemSpider 2D Image | (13xi,17beta)-Estra-1(10),2,4-triene-3,17-diyl bis({4-[bis(2-chloroethyl)amino]phenyl}acetate) | C42H50Cl4N2O4

(13ξ,17β)-Estra-1(10),2,4-triene-3,17-diyl bis({4-[bis(2-chloroethyl)amino]phenyl}acetate)

  • Molecular FormulaC42H50Cl4N2O4
  • Average mass788.669 Da
  • Monoisotopic mass786.252441 Da
  • ChemSpider ID58816832

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(13ξ,17β)-Estra-1(10),2,4-trien-3,17-diyl-bis({4-[bis(2-chlorethyl)amino]phenyl}acetat) [German] [ACD/IUPAC Name]
(13ξ,17β)-Estra-1(10),2,4-triene-3,17-diyl bis({4-[bis(2-chloroethyl)amino]phenyl}acetate) [ACD/IUPAC Name]
Benzeneacetic acid, 4-[bis(2-chloroethyl)amino]-, (13ξ,17β)-estra-1(10),2,4-triene-3,17-diyl ester [ACD/Index Name]
Bis({4-[bis(2-chloroéthyl)amino]phényl}acétate) de (13ξ,17β)-estra-1(10),2,4-triène-3,17-diyle [French] [ACD/IUPAC Name]
22966-79-6 [RN]
Estradiol bis[4-[bis(2-chloroethyl)amino]benzeneacetate]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 850.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 123.6±3.0 kJ/mol
Flash Point: 468.3±34.3 °C
Index of Refraction: 1.618
Molar Refractivity: 211.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 10.00
ACD/LogD (pH 5.5): 9.04
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1879144.25
ACD/LogD (pH 7.4): 9.08
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2072627.13
Polar Surface Area: 59 Å2
Polarizability: 84.0±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 604.7±5.0 cm3

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