(11β)-9-Hydroxy-11-(Nitrooxy)-17-Oxoestra-1,3,5(10)-Trien-3-Yl Acetate

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Properties Simple | Detailed

Formula C20H23NO7
IUPAC Name [(8s,9r,11s,13s,14s)-9-hydroxy-13-methyl-11-nitrooxy-17-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate
Molecular Mass 389.399 g·mol−1
Heat of Formation -830.9 ± 16.7 kJ·mol−1
Dipole Moment 5.50 ± 1.08 D
Volume 436.78 Å 3
Surface Area 354.79 Å 2
HOMO Energy -9.54 ± 0.55 eV
LUMO Energy -0.89 ± eV
Point Group Symmetry C1
Synonyms
  • [(8s,9r,11s,13s,14s)-9-hydroxy-13-methyl-11-nitrooxy-17-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate
  • [(8s,9r,11s,13s,14s)-9-hydroxy-13-methyl-11-nitrooxy-17-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] ethanoate
  • acetic acid [(8s,9r,11s,13s,14s)-9-hydroxy-13-methyl-11-nitrooxy-17-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] ester
  • acetic acid [(8s,9r,11s,13s,14s)-9-hydroxy-17-keto-13-methyl-11-nitrooxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] ester
InChIKey PIFWUSBKSLUDOU-LPBINRMYSA-N
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