16-Ketoestrone

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Formula C18H20O3
IUPAC Name (8r,9s,13s,14s)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-16,17-dione
Molecular Mass 284.350 g·mol−1
Heat of Formation -452.4 ± 16.7 kJ·mol−1
Dipole Moment 4.50 ± 1.08 D
Volume 342.09 Å 3
Surface Area 288.72 Å 2
HOMO Energy -9.04 ± 0.55 eV
LUMO Energy -0.42 ± eV
Point Group Symmetry C1
Synonyms
  • (8r,9s,13s,14s)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-16,17-dione
  • (8r,9s,13s,14s)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-16,17-quinone
  • 16-oxoestrone
  • estra-1,3,5(10)-triene-16,17-dione, 3-hydroxy-
CAS Number(s)
  • 1228-73-5
InChIKey ANPHVANSJXDRTP-BSXFFOKHSA-N
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