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CHEBI:90223 - RU 58668

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DefinitionA 17β-hydroxy steroid that is 17β-estradiol in the the hydrogen at the 11β position has been replaced by a p-({5-[(4,4,5,5,5-pentafluoropentyl)sulfonyl]pentyl}oxy)phenyl group.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:
estrogen receptor antagonist  An antagonist at the estrogen receptor.
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.
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
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
RU-58668ChEBI
RU 58,668ChEBI
RU 58 668ChemIDplus
RU58668ChemIDplus
11β-[4-({5-[(4,4,5,5,5-pentafluoropentyl)sulfonyl]pentyl}oxy)phenyl]-17β-estradiolChEBI
(11β,17β)-11-[4-({5-[(4,4,5,5,5-pentafluoropentyl)sulfonyl]pentyl}oxy)phenyl]estra-1,3,5(10)-triene-3,17-diolIUPAC
Registry NumbersSources
Reaxys:7454158Reaxys
CAS:151555-47-4ChemIDplus
Citations