HE7

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

Created:	2007-09-06
Last modified:	2020-06-05

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1 entries where HE7 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	5
Bond Count	58
Aromatic Bond Count	6

2D diagram of HE7

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Chemical Component Summary
Name	4-{[(14beta,17alpha)-3-hydroxyestra-1,3,5(10)-trien-17-yl]oxy}-4-oxobutanoic acid
Synonyms	1,3,5(10)-Estratrien-3-[(17beta)-diol]-17-hemisuccinate; (17beta-Estradiol)-17-hemisuccinate
Systematic Name (OpenEye OEToolkits)	4-[[(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
Formula	C₂₂ H₂₈ O₅
Molecular Weight	372.455
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)CCC(=O)OC4CCC3C2C(c1ccc(O)cc1CC2)CCC34C
SMILES	CACTVS	3.341	C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[CH]2OC(=O)CCC(O)=O
SMILES	OpenEye OEToolkits	1.5.0	CC12CCC3c4ccc(cc4CCC3C1CCC2OC(=O)CCC(=O)O)O
Canonical SMILES	CACTVS	3.341	C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OC(=O)CCC(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC(=O)O)O
InChI	InChI	1.03	InChI=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
InChIKey	InChI	1.03	YJPIDPAGJSWWBE-FNIAAEIWSA-N

Drug Info: DrugBank

DrugBank ID	DB07891
Name	Estradiol hemisuccinate
Groups	experimental
Synonyms	beta-Estradiol-17-beta-hemisuccinate 17beta-Estradiol hemisuccinate Estradiol hemisuccinate beta-Estradiol-17beta-hemisuccinate
CAS number	7698-93-3

Related Resource References

Resource Name	Reference
PubChem	66440
ChEMBL	CHEMBL1233274

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.