(3β)-17-Oxoandrost-5-En-3-Yl Bis(2-Chloroethyl)Carbamate

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Properties Simple | Detailed

Formula C24H35Cl2NO3
IUPAC Name [(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] n,n-bis(2-chloroethyl)carbamate
Molecular Mass 456.446 g·mol−1
Heat of Formation -776.1 ± 16.7 kJ·mol−1
Dipole Moment 3.19 ± 1.08 D
Volume 555.66 Å 3
Surface Area 441.21 Å 2
HOMO Energy -9.57 ± 0.55 eV
LUMO Energy 0.14 ± eV
Point Group Symmetry C1
Synonyms
  • 17-oxo-5-androsten-3beta-yl-n,n-bis(2'-chloroethyl)carbamate
  • [(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] n,n-bis(2-chloroethyl)carbamate
  • n,n-bis(2-chloroethyl)carbamic 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
  • oacec
CAS Number(s)
  • 2998-59-6
InChIKey BSRCNLJKQGEGIF-IGJOJHROSA-N
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Elements H C N O Cl