(3β)-17-Oxoandrost-5-En-3-Yl {4-[Bis(2-Chloroethyl)Amino]Phenyl}Acetate

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Properties Simple | Detailed

Formula C31H41Cl2NO3
IUPAC Name ammonia; [(3s,8r,9s,10r,13s,14s)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] (e)-3-ethylpent-3-enoate; dichloride
Molecular Mass 546.568 g·mol−1
Heat of Formation -673.9 ± 16.7 kJ·mol−1
Dipole Moment 3.02 ± 1.08 D
Volume 664.89 Å 3
Surface Area 538.15 Å 2
HOMO Energy -8.69 ± 0.55 eV
LUMO Energy 2.97 ± eV
Point Group Symmetry C1
Synonyms
  • (3beta)-3-(((4-(bis(2-chloroethyl)amino)phenyl)acetyl)oxy)androst-5-en-17-one
  • 2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid [(3s,8r,9s,10r,13s,14s)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] ester
  • 2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid [(3s,8r,9s,10r,13s,14s)-17-keto-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] ester
  • 3.beta.-hydroxyandrost-5-en-17-one-p-[bis(2-chloroethyl)aminophenyl]acetate
  • [(3s,8r,9s,10r,13s,14s)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate
  • [(3s,8r,9s,10r,13s,14s)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]ethanoate
  • androst-5-en-17-one, 3-(((4-(bis(2-chloroethyl)amino)phenyl)acetyl)oxy)-, (3beta)-
  • androst-5-en-17-one, 3-[[[4-[bis(2-chloroethyl)amino]phenyl]acetyl]oxy]-, (3.beta.)-
  • androst-5-en-17-one, 3.beta.-hydroxy-, [p-[bis(2-chloroethyl)amino]phenyl]acetate
  • androst-5-en-17-one, 3beta-hydroxy-, (p-(bis(2-chloroethyl)amino)phenyl)acetate (8ci)
  • dehydroepiandrosterone mustard
  • testosterone mustard
CAS Number(s)
  • 24141-90-0
InChIKey XMEZZNCIZQQXCV-AXOMYGEFSA-N
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