ChemSpider 2D Image | (6aS,8S,10aS,12aS)-10a,12a-Dimethyl-2-oxooctadecahydronaphtho[2,1-f]quinolin-8-yl {4-[bis(2-chloroethyl)amino]phenyl}acetate | C31H44Cl2N2O3

(6aS,8S,10aS,12aS)-10a,12a-Dimethyl-2-oxooctadecahydronaphtho[2,1-f]quinolin-8-yl {4-[bis(2-chloroethyl)amino]phenyl}acetate

  • Molecular FormulaC31H44Cl2N2O3
  • Average mass563.599 Da
  • Monoisotopic mass562.272888 Da
  • ChemSpider ID8183619

  • defined stereocentres - 4 of 7 defined stereocentres

More details:

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

(6aS,8S,10aS,12aS)-10a,12a-Dimethyl-2-oxooctadecahydronaphtho[2,1-f]chinolin-8-yl-{4-[bis(2-chlorethyl)amino]phenyl}acetat [German] [ACD/IUPAC Name]
(6aS,8S,10aS,12aS)-10a,12a-Dimethyl-2-oxooctadecahydronaphtho[2,1-f]quinolin-8-yl {4-[bis(2-chloroethyl)amino]phenyl}acetate [ACD/IUPAC Name]
{4-[Bis(2-chloroéthyl)amino]phényl}acétate de (6aS,8S,10aS,12aS)-10a,12a-diméthyl-2-oxooctadécahydronaphto[2,1-f]quinoléin-8-yle [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-[bis(2-chloroethyl)amino]-, (6aS,8S,10aS,12aS)-octadecahydro-10a,12a-dimethyl-2-oxonaphtho[2,1-f]quinolin-8-yl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 690.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.2±3.0 kJ/mol
Flash Point: 371.6±31.5 °C
Index of Refraction: 1.580
Molar Refractivity: 153.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 6.19
ACD/BCF (pH 5.5): 29591.35
ACD/KOC (pH 5.5): 54418.54
ACD/LogD (pH 7.4): 6.22
ACD/BCF (pH 7.4): 31119.66
ACD/KOC (pH 7.4): 57229.11
Polar Surface Area: 59 Å2
Polarizability: 60.8±0.5 10-24cm3
Surface Tension: 50.7±5.0 dyne/cm
Molar Volume: 461.3±5.0 cm3

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