ChemSpider 2D Image | (17beta)-17-{2-[(4-{4-[Bis(2-chloroethyl)amino]phenyl}butanoyl)oxy]acetoxy}estra-1,3,5(10)-trien-3-yl benzoate | C41H47Cl2NO6

(17β)-17-{2-[(4-{4-[Bis(2-chloroethyl)amino]phenyl}butanoyl)oxy]acetoxy}estra-1,3,5(10)-trien-3-yl benzoate

  • Molecular FormulaC41H47Cl2NO6
  • Average mass720.721 Da
  • Monoisotopic mass719.278015 Da
  • ChemSpider ID48038
  • defined stereocentres - 1 of 5 defined stereocentres

More details:

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

(17β)-17-{2-[(4-{4-[Bis(2-chlorethyl)amino]phenyl}butanoyl)oxy]acetoxy}estra-1,3,5(10)-trien-3-yl-benzoat [German] [ACD/IUPAC Name]
(17β)-17-{2-[(4-{4-[Bis(2-chloroethyl)amino]phenyl}butanoyl)oxy]acetoxy}estra-1,3,5(10)-trien-3-yl benzoate [ACD/IUPAC Name]
Benzenebutanoic acid, 4-[bis(2-chloroethyl)amino]-, 2-[[(17β)-3-(benzoyloxy)estra-1,3,5(10)-trien-17-yl]oxy]-2-oxoethyl ester [ACD/Index Name]
Benzoate de (17β)-17-{2-[(4-{4-[bis(2-chloroéthyl)amino]phényl}butanoyl)oxy]acétoxy}estra-1,3,5(10)-trién-3-yle [French] [ACD/IUPAC Name]
Atrimustina [Spanish] [INN]
Atrimustine [INN] [Wiki]
Atrimustinum [Latin]
ESTRA-1,3,5(10)-TRIENE-3,17-DIOL, (17-β)-, 3-BENZOATE, 17-((4-(4-(BIS(2-CHLOR
Estra-1,3,5(10)-triene-3,17-diol, (17-β)-, 3-benzoate, 17-((4-(4-(bis(2-chloroethyl)amino)phenyl)-1-oxobutoxy)acetate)

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

KM 2210 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 804.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 116.9±3.0 kJ/mol
Flash Point: 440.2±34.3 °C
Index of Refraction: 1.611
Molar Refractivity: 195.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 10.51
ACD/LogD (pH 5.5): 9.04
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1866461.25
ACD/LogD (pH 7.4): 9.10
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2125521.75
Polar Surface Area: 82 Å2
Polarizability: 77.5±0.5 10-24cm3
Surface Tension: 57.0±5.0 dyne/cm
Molar Volume: 563.3±5.0 cm3

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