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

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Formula C18H20O5S
IUPAC Name [(9s,13s,14s)-13-methyl-17-oxo-9,11,12,14,15,16-hexahydro-6h-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Molecular Mass 348.413 g·mol−1
Heat of Formation -786.5 ± 16.7 kJ·mol−1
Dipole Moment 2.83 ± 1.08 D
Volume 389.68 Å 3
Surface Area 330.39 Å 2
HOMO Energy -9.22 ± 0.55 eV
LUMO Energy -0.57 ± eV
Point Group Symmetry C1
Synonyms
  • [(9s,13s,14s)-13-methyl-17-oxo-9,11,12,14,15,16-hexahydro-6h-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
  • [(9s,13s,14s)-17-keto-13-methyl-9,11,12,14,15,16-hexahydro-6h-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
  • equilin sulfate
  • estra-1,3,5(10),7-tetraen-17-one, 3-(sulfooxy)-
CAS Number(s)
  • 26215-61-2
InChIKey YJBYRYVLFAUXBJ-HFTRVMKXSA-N
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