(9Xi,11β)-3,9-Dihydroxy-17-Oxoestra-1,3,5(10)-Trien-11-Yl Nitrate

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Formula C18H21NO6
IUPAC Name [(8s,9r,11s,13s,14s)-3,9-dihydroxy-13-methyl-17-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] nitrate
Molecular Mass 347.362 g·mol−1
Heat of Formation -652.1 ± 16.7 kJ·mol−1
Dipole Moment 4.22 ± 1.08 D
Volume 390.77 Å 3
Surface Area 311.68 Å 2
HOMO Energy -9.41 ± 0.55 eV
LUMO Energy -0.92 ± eV
Point Group Symmetry C1
Synonyms
  • [(8s,9r,11s,13s,14s)-3,9-dihydroxy-13-methyl-17-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] nitrate
  • nitric acid [(8s,9r,11s,13s,14s)-3,9-dihydroxy-13-methyl-17-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] ester
  • nitric acid [(8s,9r,11s,13s,14s)-3,9-dihydroxy-17-keto-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] ester
InChIKey QKNRTYSNSQAVCD-IAVJCBSLSA-N
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