(17β)-17-Hydroxyestra-1,3,5(10),7-Tetraen-3-Yl Hydrogen Sulfate

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Properties Simple | Detailed

Formula C18H22O5S
IUPAC Name [(9s,13s,14s,17s)-17-hydroxy-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Molecular Mass 350.429 g·mol−1
Heat of Formation -839.1 ± 16.7 kJ·mol−1
Dipole Moment 1.75 ± 1.08 D
Volume 395.97 Å 3
Surface Area 333.47 Å 2
HOMO Energy -9.12 ± 0.55 eV
LUMO Energy -0.52 ± eV
Point Group Symmetry C1
Synonyms
  • 17-dihydroequilin 3-sulfate
  • [(9s,13s,14s,17s)-17-hydroxy-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
  • estra-1,3,5(10),7-tetraene-3,17-diol, 3-(hydrogen sulfate), (17beta)-
CAS Number(s)
  • 126647-89-0
InChIKey IVPYDRYLQPJSBW-UBDQQSCGSA-N
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