17α-Ethynyl-17Beta-Acetoxy-19-Norandrost-4-En-3-One Oxime

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Properties Simple | Detailed

Formula C22H29NO3
IUPAC Name [(3z,8r,9s,10r,13s,14s,17r)-17-ethynyl-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
Molecular Mass 355.471 g·mol−1
Heat of Formation -271.5 ± 16.7 kJ·mol−1
Dipole Moment 3.24 ± 1.08 D
Volume 441.32 Å 3
Surface Area 357.38 Å 2
HOMO Energy -9.09 ± 0.55 eV
LUMO Energy 0.21 ± eV
Point Group Symmetry C1
Synonyms
  • [(3z,8r,9s,10r,13s,14s,17r)-17-ethynyl-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
  • [(3z,8r,9s,10r,13s,14s,17r)-17-ethynyl-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] ethanoate
  • acetic acid [(3z,8r,9s,10r,13s,14s,17r)-17-ethynyl-3-hydroximino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] ester
  • acetic acid [(3z,8r,9s,10r,13s,14s,17r)-17-ethynyl-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] ester
InChIKey SCTDPGXGNWEFNF-CTYCUJQISA-N
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