ChemSpider 2D Image | (4aS,4bR,8S,10aR,10bS,12aS)-10a,12a-Dimethyl-2-oxo-1,2,3,4,4a,4b,5,7,8,9,10,10a,10b,11,12,12a-hexadecahydronaphtho[2,1-f]quinolin-8-yl {4-[bis(2-chloroethyl)amino]phenyl}acetate | C31H42Cl2N2O3

(4aS,4bR,8S,10aR,10bS,12aS)-10a,12a-Dimethyl-2-oxo-1,2,3,4,4a,4b,5,7,8,9,10,10a,10b,11,12,12a-hexadecahydronaphtho[2,1-f]quinolin-8-yl {4-[bis(2-chloroethyl)amino]phenyl}acetate

  • Molecular FormulaC31H42Cl2N2O3
  • Average mass561.583 Da
  • Monoisotopic mass560.257263 Da
  • ChemSpider ID142853

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(4aS,4bR,8S,10aR,10bS,12aS)-10a,12a-Dimethyl-2-oxo-1,2,3,4,4a,4b,5,7,8,9,10,10a,10b,11,12,12a-hexadecahydronaphtho[2,1-f]chinolin-8-yl-{4-[bis(2-chlorethyl)amino]phenyl}acetat [German] [ACD/IUPAC Name]
(4aS,4bR,8S,10aR,10bS,12aS)-10a,12a-Dimethyl-2-oxo-1,2,3,4,4a,4b,5,7,8,9,10,10a,10b,11,12,12a-hexadecahydronaphtho[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,8S,10aR,10bS,12aS)-10a,12a-diméthyl-2-oxo-1,2,3,4,4a,4b,5,7,8,9,10,10a,10b,11,12,12a-hexadécahydronaphto[2,1-f]quinoléin-8-yle [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-[bis(2-chloroethyl)amino]-, (4aS,4bR,8S,10aR,10bS,12aS)-1,2,3,4,4a,4b,5,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-10a,12a-dimethyl-2-oxonaphtho[2,1-f]quinolin-8-yl ester [ACD/Index Name]
(4AS,4bR,8S,10aR,10bS,12aS)-10a,12a-dimethyl-2-oxo-1,2,3,4,4a,4b,5,7,8,9,10,10a,10b,11,12,12a-hexadecahydronaphtho[2,1-f]quinolin-8-yl 2-(4-(bis(2-chloroethyl)amino)phenyl)acetate
17a-Aza-D-homoandrost-5-en-17-one, 3-(((4-(bis(2-chloroethyl)amino)phenyl)acetyl)oxy)-, (3β)-
3-(((4-(Bis(2-chloroethyl)amino)phenyl)acetyl)oxy)-17a-aza-D-homoandrost-5-en-17-one
3-β-Hydroxy-13α-amino-13,17-seco-5-androsten-17-oic-13,17-lactam p-N,N-bis(2-chloroethyl)aminophenylacetate
53039-94-4 [RN]
BCCHO
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 700.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.6±3.0 kJ/mol
Flash Point: 377.6±32.9 °C
Index of Refraction: 1.590
Molar Refractivity: 153.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 6.06
ACD/BCF (pH 5.5): 23368.32
ACD/KOC (pH 5.5): 45959.46
ACD/LogD (pH 7.4): 6.08
ACD/BCF (pH 7.4): 24570.76
ACD/KOC (pH 7.4): 48324.34
Polar Surface Area: 59 Å2
Polarizability: 60.7±0.5 10-24cm3
Surface Tension: 51.7±5.0 dyne/cm
Molar Volume: 453.9±5.0 cm3

Click to predict properties on the Chemicalize site


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