Estra-1,3,5(10)-Triene-3,16,17-Triol, Hydrogen Sulfate, (16α,17Beta)-

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Formula C18H24O6S
IUPAC Name [(8r,9s,13s,14s,16r,17r)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Molecular Mass 368.445 g·mol−1
Heat of Formation -1095.6 ± 16.7 kJ·mol−1
Dipole Moment 3.01 ± 1.08 D
Volume 414.53 Å 3
Surface Area 347.06 Å 2
HOMO Energy -9.35 ± 0.55 eV
LUMO Energy -0.52 ± eV
Point Group Symmetry C1
Synonyms
  • 16alpha-hydroxyestradiol 3-sulfate
  • [(8r,9s,13s,14s,16r,17r)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
  • estra-1,3,5(10)-triene-3,16,17-triol, 3-(hydrogen sulfate), (16alpha,17beta)-
  • estriol 3-sulfate
  • estriol-3-sulfate
CAS Number(s)
  • 481-95-8
InChIKey ZORQMBLUMWNJEQ-ZXXIGWHRSA-N
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