ChemSpider 2D Image | (4aS,4bR,6aS,8S,10aS,10bS,12aS)-10a,12a-Dimethyloctadecahydronaphtho[2,1-f]quinolin-8-yl {4-[bis(2-chloroethyl)amino]phenyl}acetate | C31H46Cl2N2O2

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

  • Molecular FormulaC31H46Cl2N2O2
  • Average mass549.615 Da
  • Monoisotopic mass548.293640 Da
  • ChemSpider ID2299935
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(4aS,4bR,6aS,8S,10aS,10bS,12aS)-10a,12a-Dimethyloctadecahydronaphtho[2,1-f]chinolin-8-yl-{4-[bis(2-chlorethyl)amino]phenyl}acetat [German] [ACD/IUPAC Name]
(4aS,4bR,6aS,8S,10aS,10bS,12aS)-10a,12a-Dimethyloctadecahydronaphtho[2,1-f]quinolin-8-yl {4-[bis(2-chloroethyl)amino]phenyl}acetate [ACD/IUPAC Name]
{4-[Bis(2-chloroéthyl)amino]phényl}acétate de (4aS,4bR,6aS,8S,10aS,10bS,12aS)-10a,12a-diméthyloctadécahydronaphto[2,1-f]quinoléin-8-yle [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-[bis(2-chloroethyl)amino]-, (4aS,4bR,6aS,8S,10aS,10bS,12aS)-octadecahydro-10a,12a-dimethylnaphtho[2,1-f]quinolin-8-yl ester [ACD/Index Name]
146678-51-5 [RN]
17a-Aza-D-homoandrostan-3-ol, 4-(bis(2-chloroethyl)amino)benzeneacetate (ester), (3-β,5-α)-
3-Hydroxy-17-aza-D-homoandrostan-4-N,N-bis(2-chloroethyl)aminophenylacetate
Benzeneacetic acid,4-[bis(2-chloroethyl)amino]-,(4aS,4bR,6aS,8S,10aS,10bS,12aS)-octadecahydro-10a,12a-dimethylnaphtho[2,1-f]quinolin-8-ylester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 632.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.5±3.0 kJ/mol
Flash Point: 336.5±31.5 °C
Index of Refraction: 1.574
Molar Refractivity: 153.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 7.85
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 254.28
ACD/KOC (pH 5.5): 238.29
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 348.92
ACD/KOC (pH 7.4): 326.98
Polar Surface Area: 42 Å2
Polarizability: 60.8±0.5 10-24cm3
Surface Tension: 48.5±5.0 dyne/cm
Molar Volume: 464.6±5.0 cm3

Click to predict properties on the Chemicalize site






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