(17β)-3,4-Dihydroxyestra-1,3,5(10)-Trien-17-Yl Hydrogen Sulfate

Molecule SVG Image

Properties Simple | Detailed

Formula C18H24O6S
IUPAC Name [(8r,9s,13s,14s,17s)-3,4-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 -1099.9 ± 16.7 kJ·mol−1
Dipole Moment 4.23 ± 1.08 D
Volume 411.49 Å 3
Surface Area 339.16 Å 2
HOMO Energy -8.79 ± 0.55 eV
LUMO Energy -0.15 ± eV
Point Group Symmetry C1
Synonyms
  • 4-hydroxyestradiol 17-sulfate
  • 4-oh-e2-17-s
  • [(8r,9s,13s,14s,17s)-3,4-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-3,4,17-triol, 17-(hydrogen sulfate), (17bta)-
CAS Number(s)
  • 90746-92-2
InChIKey OFRQUXUVUJJDSU-ZHIYBZGJSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H S C O