(17β)-3-Hydroxyestra-1,3,5(10)-Trien-17-Yl Hydrogen Sulfate

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Properties Simple | Detailed

Formula C18H24O5S
IUPAC Name [(8r,9s,13s,14s,17s)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
Molecular Mass 352.445 g·mol−1
Heat of Formation -924.1 ± 16.7 kJ·mol−1
Dipole Moment 2.56 ± 1.08 D
Volume 402.36 Å 3
Surface Area 335.28 Å 2
HOMO Energy -8.91 ± 0.55 eV
LUMO Energy -0.15 ± eV
Point Group Symmetry C1
Synonyms
  • [(8r,9s,13s,14s,17s)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
  • estra-1,3,5(10)-triene-3,17-diol (17beta)-, 17-(hydrogen sulfate)
  • estradiol 17-sulfate
  • estradiol-17-sulfate
CAS Number(s)
  • 3233-69-0
InChIKey JSUDNGPWAXYETN-ZBRFXRBCSA-N
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