HE7

4-{[(14beta,17alpha)-3-hydroxyestra-1,3,5(10)-trien-17-yl]oxy}-4-oxobutanoic acid


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Chemical Component Summary

Name4-{[(14beta,17alpha)-3-hydroxyestra-1,3,5(10)-trien-17-yl]oxy}-4-oxobutanoic acid
Synonyms1,3,5(10)-Estratrien-3-[(17beta)-diol]-17-hemisuccinate; (17beta-Estradiol)-17-hemisuccinate
Identifiers4-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxo-butanoic acid
FormulaC22 H28 O5
Molecular Weight372.455
TypeNON-POLYMER
Isomeric SMILESC[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC(=O)O)O
InChIInChI=1S/C22H28O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h3,5,12,16-19,23H,2,4,6-11H2,1H3,(H,24,25)/t16-,17-,18+,19+,22+/m1/s1
InChIKeyYJPIDPAGJSWWBE-FNIAAEIWSA-N

Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count5
Bond Count58
Aromatic Bond Count6

Drug Info: DrugBank

DrugBank IDDB07891 
NameEstradiol hemisuccinate
Groups experimental
Synonyms
  • 17beta-Estradiol hemisuccinate
  • beta-Estradiol-17beta-hemisuccinate
  • beta-Estradiol-17-beta-hemisuccinate
  • Estradiol hemisuccinate
CAS number7698-93-3

Related Resource References

Resource NameReference
PubChem 66440
ChEMBL CHEMBL1233274