CHEBI:50162 - motexafin gadolinium hydrate

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ChEBI Name motexafin gadolinium hydrate
ChEBI ID CHEBI:50162
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C52H74GdN5O15
Net Charge 0
Average Mass 1166.41866
Monoisotopic Mass 1166.44225
InChI InChI=1S/C48H66N5O10.2C2H4O2.Gd.H2O/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);;1H2/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 KHDBHVDCUGRVLA-IOYKFIIZSA-L
SMILES [H]O[H].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 hydrate (CHEBI:50162) has part motexafin gadolinium (CHEBI:50161)
motexafin gadolinium hydrate (CHEBI:50162) is a gadolinium coordination entity (CHEBI:35730)
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—water (1/1)
Synonyms Sources
bis(acetato-O)(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-N1,N18,N23,N24,N25)gadolinium hydrate ChemIDplus
PCI-0120 ChemIDplus
Registry Number Type Source
156436-89-4 CAS Registry Number ChemIDplus
Last Modified
24 June 2008