(17β)-17-Hydroxy-16-Oxoestra-1,3,5(10)-Trien-3-Yl Hydrogen Sulfate

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Properties Simple | Detailed

Formula C18H22O6S
IUPAC Name [(8r,9s,13s,14s,17r)-17-hydroxy-13-methyl-16-oxo-7,8,9,11,12,14,15,17-octahydro-6h-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Molecular Mass 366.429 g·mol−1
Heat of Formation -1033.3 ± 16.7 kJ·mol−1
Dipole Moment 3.33 ± 1.08 D
Volume 404.87 Å 3
Surface Area 341.23 Å 2
HOMO Energy -9.45 ± 0.55 eV
LUMO Energy -0.59 ± eV
Point Group Symmetry C1
Synonyms
  • 16-oe-3-s
  • 16-oxoestradiol 3-sulfate
  • [(8r,9s,13s,14s,17r)-17-hydroxy-13-methyl-16-oxo-7,8,9,11,12,14,15,17-octahydro-6h-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
  • [(8r,9s,13s,14s,17r)-17-hydroxy-16-keto-13-methyl-7,8,9,11,12,14,15,17-octahydro-6h-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
  • estra-1,3,5(10)-trien-16-one, 17-hydroxy-3-(sulfooxy)-, (17beta)-
CAS Number(s)
  • 17916-85-7
InChIKey QJFFNUBKYWXXCO-YONAWACDSA-N
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