(3β,5β,6β)-5,6-Dichloro-2-Methylene-17-Oxoandrostan-3-Yl Acetate

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Properties Simple | Detailed

Formula C22H30Cl2O3
IUPAC Name [(3r,5s,6r,8s,9s,10r,13s,14s)-5,6-dichloro-10,13-dimethyl-2-methylene-17-oxo-1,3,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
Molecular Mass 413.378 g·mol−1
Heat of Formation -795.7 ± 16.7 kJ·mol−1
Dipole Moment 1.78 ± 1.08 D
Volume 481.06 Å 3
Surface Area 362.21 Å 2
HOMO Energy -9.86 ± 0.55 eV
LUMO Energy 0.47 ± eV
Point Group Symmetry C1
Synonyms
  • 3-admao
  • 3beta-acetoxy-5,6beta-dichloromethylene-5beta-androstan-17-one
  • [(3r,5s,6r,8s,9s,10r,13s,14s)-5,6-dichloro-10,13-dimethyl-2-methylene-17-oxo-1,3,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
  • [(3r,5s,6r,8s,9s,10r,13s,14s)-5,6-dichloro-10,13-dimethyl-2-methylidene-17-oxo-1,3,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
  • [(3r,5s,6r,8s,9s,10r,13s,14s)-5,6-dichloro-10,13-dimethyl-2-methylidene-17-oxo-1,3,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] ethanoate
  • acetic acid [(3r,5s,6r,8s,9s,10r,13s,14s)-5,6-dichloro-10,13-dimethyl-2-methylene-17-oxo-1,3,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] ester
  • acetic acid [(3r,5s,6r,8s,9s,10r,13s,14s)-5,6-dichloro-17-keto-10,13-dimethyl-2-methylene-1,3,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] ester
  • cycloprop(5,6)androstan-17-one, 3-(acetyloxy)-3',3'-dichloro-3',6-dihydro-, (3beta,5r,6alpha)-
CAS Number(s)
  • 84412-90-8
InChIKey FJPIHKZAAPQDLP-RLEXBPSYSA-N
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