CHEBI:90223 - RU 58668

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ChEBI Name RU 58668
ChEBI ID CHEBI:90223
Definition A 17β-hydroxy steroid that is 17β-estradiol in the the hydrogen at the 11β position has been replaced by a p-({5-[(4,4,5,5,5-pentafluoropentyl)sulfonyl]pentyl}oxy)phenyl group.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).
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C34H43F5O5S
Net Charge 0
Average Mass 658.762
Monoisotopic Mass 658.27514
InChI InChI=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
InChIKey SDCUWFRXMLQNCS-LFAPAAFUSA-N
SMILES [C@]12(CCC3=C([C@]1([C@H](C[C@@]4(C)[C@@]2([H])CC[C@@H]4O)C5=CC=C(C=C5)OCCCCCS(CCCC(C(F)(F)F)(F)F)(=O)=O)[H])C=CC(=C3)O)[H]
Roles Classification
Biological Role(s): estrogen receptor antagonist
An antagonist at the estrogen receptor.
Application(s): 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.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Sources
(11β,17β)-11-[4-({5-[(4,4,5,5,5-pentafluoropentyl)sulfonyl]pentyl}oxy)phenyl]estra-1,3,5(10)-triene-3,17-diol IUPAC
11β-[4-({5-[(4,4,5,5,5-pentafluoropentyl)sulfonyl]pentyl}oxy)phenyl]-17β-estradiol ChEBI
RU 58 668 ChemIDplus
RU 58,668 ChEBI
RU-58668 ChEBI
RU58668 ChemIDplus
Registry Numbers Types Sources
151555-47-4 CAS Registry Number ChemIDplus
7454158 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
12880293 PubMed citation Europe PMC
14757510 PubMed citation Europe PMC
16753295 PubMed citation Europe PMC
7625719 PubMed citation Europe PMC
8142294 PubMed citation Europe PMC
8879676 PubMed citation Europe PMC
9010350 PubMed citation Europe PMC
9355049 PubMed citation Europe PMC
Last Modified
05 November 2015