ChemSpider 2D Image | Atrimustine | C41H47Cl2NO6

Atrimustine

  • Molecular FormulaC41H47Cl2NO6
  • Average mass720.721 Da
  • Monoisotopic mass719.278015 Da
  • ChemSpider ID5292918
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(17b)-Estra-1,3,5(10)-triene-3,17-diol 3-Benzoate 17-[[4-[4-[Bis(2-chloroethyl)amino]phenyl]-1-oxobutoxy]acetate]
(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]
3-Benzoyloxy-1,3,5(10)-estratriene-17b-[4-[p-[bis(2-chloroethyl)amino]phenyl]butyryloxy]acetate
6407
75219-46-4 [RN]
Atrimustine [INN] [Wiki]
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]
bestrabucil
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

KM 2210 [DBID]
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

Click to predict properties on the Chemicalize site






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