ChemSpider 2D Image | (4aS,4bR,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-{4-[bis(2-chloroethyl)amino]phenyl}butanoate | C33H46Cl2N2O3

(4aS,4bR,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-{4-[bis(2-chloroethyl)amino]phenyl}butanoate

  • Molecular FormulaC33H46Cl2N2O3
  • Average mass589.636 Da
  • Monoisotopic mass588.288574 Da
  • ChemSpider ID114968
  • defined stereocentres - 5 of 6 defined stereocentres


More details:






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

(4aS,4bR,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-{4-[bis(2-chlorethyl)amino]phenyl}butanoat [German] [ACD/IUPAC Name]
(4aS,4bR,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-{4-[bis(2-chloroethyl)amino]phenyl}butanoate [ACD/IUPAC Name]
4-{4-[Bis(2-chloroéthyl)amino]phényl}butanoate de (4aS,4bR,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]
Benzenebutanoic acid, 4-[bis(2-chloroethyl)amino]-, (4aS,4bR,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]
107480-21-7 [RN]
17a-Aza-D-homoandrost-5-en-17-one, 3-(4-(4-(bis(2-chloroethyl)amino)phenyl)-1-oxobutoxy)-, (3β)-
3-Hydroxy-13,17-seco-5-androsten-17-oic-13,17-lactam (4-(bis(2-chloroethyl)amino)phenyl)butyrate
Hael-chlorambucil

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

Density: 1.2±0.1 g/cm3
Boiling Point: 726.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.1±3.0 kJ/mol
Flash Point: 393.3±32.9 °C
Index of Refraction: 1.583
Molar Refractivity: 162.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 6.46
ACD/LogD (pH 5.5): 6.72
ACD/BCF (pH 5.5): 72575.94
ACD/KOC (pH 5.5): 101019.68
ACD/LogD (pH 7.4): 6.77
ACD/BCF (pH 7.4): 82826.72
ACD/KOC (pH 7.4): 115287.91
Polar Surface Area: 59 Å2
Polarizability: 64.4±0.5 10-24cm3
Surface Tension: 50.8±5.0 dyne/cm
Molar Volume: 486.0±5.0 cm3

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