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CHEBI:90223 - RU 58668

Default Structure
ChEBI IDCHEBI:90223
ChEBI NameRU 58668
Stars
DefinitionA 17β-hydroxy steroid that is 17β-estradiol in the the hydrogen at the 11β position has been replaced by a p-({5-[(4,4,5,5,5-pentafluoropentyl)sulfonyl]pentyl}oxy)phenyl group. RU 58668 is a pure anti-estrogen that downregulates estrogen receptor expression (IC50 = 0.04 nM).
Last Modified5 November 2015
SubmitterGareth Owen
DownloadsMolfile
FormulaC34H43F5O5S
Net Charge0
Average Mass658.770
Monoisotopic Mass658.27514
SMILES[H][C@@]12CCc3cc(O)ccc3[C@@]1([H])[C@@H](c1ccc(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc1)C[C@]1(C)[C@@H](O)CC[C@@]21[H]
InChIInChI=1S/C34H43F5O5S/c1-32-21-28(31-26-13-9-24(40)20-23(26)8-12-27(31)29(32)14-15-30(32)41)22-6-10-25(11-7-22)44-17-3-2-4-18-45(42,43)19-5-16-33(35,36)34(37,38)39/h6-7,9-11,13,20,27-31,40-41H,2-5,8,12,14-19,21H2,1H3/t27-,28+,29-,30-,31+,32-/m0/s1
InChIKeySDCUWFRXMLQNCS-LFAPAAFUSA-N
Roles Classification
Biological Role:
estrogen receptor antagonist  An antagonist at the estrogen receptor.
Applications:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
anti-estrogen  A drug which acts to reduce estrogenic activity in the body, either by reducing the amount of estrogen or by reducing the activity of whatever estrogen is present.
estrogen receptor antagonist  An antagonist at the estrogen receptor.
ChEBI Ontology
Outgoing Relation(s)
RU 58668 (CHEBI:90223) has role anti-estrogen (CHEBI:50751)
RU 58668 (CHEBI:90223) has role antineoplastic agent (CHEBI:35610)
RU 58668 (CHEBI:90223) has role estrogen receptor antagonist (CHEBI:50792)
RU 58668 (CHEBI:90223) is a 17β-hydroxy steroid (CHEBI:35343)
RU 58668 (CHEBI:90223) is a 3-hydroxy steroid (CHEBI:36834)
RU 58668 (CHEBI:90223) is a aromatic ether (CHEBI:35618)
RU 58668 (CHEBI:90223) is a organofluorine compound (CHEBI:37143)
RU 58668 (CHEBI:90223) is a sulfone (CHEBI:35850)
IUPAC Name 
11β-[4-({5-[(4,4,5,5,5-pentafluoropentyl)sulfonyl]pentyl}oxy)phenyl]estra-1,3,5(10)-triene-3,17β-diol
Synonyms  Source
(11β,17β)-11-[4-({5-[(4,4,5,5,5-pentafluoropentyl)sulfonyl]pentyl}oxy)phenyl]estra-1,3,5(10)-triene-3,17-diolIUPAC
11β-[4-({5-[(4,4,5,5,5-pentafluoropentyl)sulfonyl]pentyl}oxy)phenyl]-17β-estradiolChEBI
RU 58 668ChemIDplus
RU 58,668ChEBI
RU-58668ChEBI
RU58668ChemIDplus
Registry NumbersSources
Reaxys:7454158Reaxys
CAS:151555-47-4ChemIDplus
Citations