(16α,17Beta)-3,16-Dihydroxyestra-1,3,5(10)-Trien-17-Yl Hydrogen Sulfate

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Formula C18H24O6S
IUPAC Name [(8r,9s,13s,14s,16r,17r)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
Molecular Mass 368.445 g·mol−1
Heat of Formation -1101.0 ± 16.7 kJ·mol−1
Dipole Moment 4.82 ± 1.08 D
Volume 415.37 Å 3
Surface Area 341.06 Å 2
HOMO Energy -8.99 ± 0.55 eV
LUMO Energy -0.17 ± eV
Point Group Symmetry C1
Synonyms
  • [(8r,9s,13s,14s,16r,17r)-3,16-dihydroxy-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-3,16,17-triol, 17-(hydrogen sulfate), (16alpha,17beta)-
  • estriol 17-sulfate
  • estriol-17-sulfate
CAS Number(s)
  • 42028-21-7
InChIKey HTAOZBHEZQGPLH-ZXXIGWHRSA-N
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