Estrone Hydrogen Sulfate

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Formula C18H22O5S
IUPAC Name [(8r,9s,13s,14s)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Molecular Mass 350.429 g·mol−1
Heat of Formation -870.7 ± 16.7 kJ·mol−1
Dipole Moment 2.67 ± 1.08 D
Volume 394.95 Å 3
Surface Area 334.67 Å 2
HOMO Energy -9.40 ± 0.55 eV
LUMO Energy -0.55 ± eV
Point Group Symmetry C1
Synonyms
  • 17-oxoestra-1,3,5(10)-trien-3-yl hydrogen sulfate
  • 438-67-5 (sodium salt)
  • 481-97-0 (free acid)
  • [(8r,9s,13s,14s)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
  • [(8r,9s,13s,14s)-17-keto-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
  • estra-1(10),2,4-trien-17-one, 3-(sulfooxy)-
InChIKey JKKFKPJIXZFSSB-CBZIJGRNSA-N
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