CHEBI:50161 - motexafin gadolinium

Main ChEBI Ontology Automatic Xrefs
ChEBI Name motexafin gadolinium
ChEBI ID CHEBI:50161
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C52H72GdN5O14
Net Charge 0
Average Mass 1148.40338
InChI InChI=1S/C48H66N5O10.2C2H4O2.Gd/c1-7-35-36(8-2)40-28-42-38(12-10-14-55)34(4)46(53-42)32-50-44-30-48(63-26-24-61-22-20-59-18-16-57-6)47(62-25-23-60-21-19-58-17-15-56-5)29-43(44)49-31-45-33(3)37(11-9-13-54)41(52-45)27-39(35)51-40;2*1-2(3)4;/h27-32,54-55H,7-26H2,1-6H3;2*1H3,(H,3,4);/q-1;;;+3/p-2/b39-27-,40-28-,41-27-,42-28-,45-31-,46-32-,49-31+,49-43+,50-32+,50-44+;;;
InChIKey VAZLWPAHMORDGR-WRIGXHCHSA-L
SMILES CCc1c(CC)c2C=C3C(CCCO)=C(C)C4=[N]3[Gd]356(OC(C)=O)(OC(C)=O)[N](=CC7=[N]3C(=Cc1n25)C(CCCO)=C7C)c1cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc1[N]6=C4
ChEBI Ontology
Outgoing motexafin gadolinium (CHEBI:50161) is a gadolinium coordination entity (CHEBI:35730)
motexafin gadolinium (CHEBI:50161) is a metallotexaphyrin (CHEBI:50179)
Incoming motexafin gadolinium hydrate (CHEBI:50162) has part motexafin gadolinium (CHEBI:50161)
IUPAC Name
bis(acetato-κO){3,3'-[4,5-diethyl-16,17-bis{2-[2-(2-methoxyethoxy)ethoxy]ethoxy}-10,23-dimethyl-13,20,25,26,27-pentaazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaene-9,24-diyl-κ5N13,N20,N25,N26,N27]dipropan-1-olato}gadolinium
Synonyms Sources
(PB-7-11-233'2'4)-bis(acetato-κO)(9,10-diethyl-20,21-bis(2-(2-(2-methoxyethoxy)ethoxy)ethoxy)-4,15-dimethyl-8,11-imino-3,6:16,13-dinitrilo-1,18-benzodiazacycloeicosine-5,14-dipropanolato-κN1N18N23N24N25)gadolinium ChemIDplus
gadolinium texaphyrin ChemIDplus
Gd texaphyrin ChemIDplus
Gd-Tex ChemIDplus
MGd ChEBI
Brand Name Source
Xcytrin ChemIDplus
Database Link Database
US2005159401 Patent
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Registry Numbers Types Sources
10643305 Beilstein Registry Number Beilstein
1458776 Gmelin Registry Number Gmelin
1760576 Gmelin Registry Number Gmelin
246252-06-2 CAS Registry Number ChemIDplus
Citation Waiting for Citations Type Source
17112739 PubMed citation CiteXplore
Last Modified
11 January 2010