3-Oxo-19-Norpregn-4-En-20-Yn-17-Yl Acetate

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Formula C22H28O3
IUPAC Name [(8r,9s,10r,13s,14s,17s)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
Molecular Mass 340.456 g·mol−1
Heat of Formation -408.3 ± 16.7 kJ·mol−1
Dipole Moment 2.97 ± 1.08 D
Volume 412.75 Å 3
Surface Area 330.75 Å 2
HOMO Energy -9.80 ± 0.55 eV
LUMO Energy -0.02 ± eV
Point Group Symmetry C1
Synonyms
  • 19-norpregn-4-en-20-yn-3-one, 17-(acetyloxy)-
  • 19-norpregn-4-en-20-yn-3-one, 17-hydroxy-, acetate
  • 19-norpregnan-4-en-20-yn-3-one, 17-hydroxy-, acetate
  • [(8r,9s,10r,13s,14s,17s)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
  • [(8r,9s,10r,13s,14s,17s)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] ethanoate
  • acetic acid [(8r,9s,10r,13s,14s,17s)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] ester
  • acetic acid [(8r,9s,10r,13s,14s,17s)-17-ethynyl-3-keto-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] ester
CAS Number(s)
  • 38673-38-0
InChIKey IMONTRJLAWHYGT-REGVOWLASA-N
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