(17β)-2,3-Dihydroxyestra-1(10),2,4-Trien-17-Yl Hydrogen Sulfate

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Properties Simple | Detailed

Formula C18H24O6S
IUPAC Name [(8r,9s,13s,14s,17s)-2,3-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 -1099.7 ± 16.7 kJ·mol−1
Dipole Moment 2.66 ± 1.08 D
Volume 410.89 Å 3
Surface Area 341.09 Å 2
HOMO Energy -8.65 ± 0.55 eV
LUMO Energy -0.17 ± eV
Point Group Symmetry C1
Synonyms
  • 2-hydroxyestradiol 17-sulfate
  • 2-oh-e2-17-s
  • [(8r,9s,13s,14s,17s)-2,3-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-2,3,17-triol, 17-(hydrogen sulfate), (17beta)-
CAS Number(s)
  • 75005-50-4
InChIKey LKEXGMTXKRKYSA-XSSYPUMDSA-N
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