motexafin gadolinium (CHEBI:50161)

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CHEBI:50161 - motexafin gadolinium

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ChEBI ID	CHEBI:50161
ChEBI Name	motexafin gadolinium
Stars
Last Modified	11 January 2010
Submitter	Kirill Degtyarenko
Downloads	Molfile

Formula	C52H72GdN5O14
Net Charge	0
Average Mass	1148.419
Monoisotopic Mass	1148.43168
SMILES	CCc1c(CC)c2[n]3c1C=C1C(CCCO)=C(C)C4=[N]1[Gd]315([O]C(C)=O)([O]C(C)=O)[N](=C4)c3cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc3[N]1=CC1=[N]5C(=C2)C(CCCO)=C1C
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;21-2(3)4;/h27-32,54-55H,7-26H2,1-6H3;21H3,(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

ChEBI Ontology

Outgoing Relation(s)
	motexafin gadolinium (CHEBI:50161) is a gadolinium coordination entity (CHEBI:35730)
	motexafin gadolinium (CHEBI:50161) is a metallotexaphyrin (CHEBI:50179)
Incoming Relation(s)
	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[20.2.1.1^3,6.1^8,11.0^14,19]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	Source
gadolinium texaphyrin	ChemIDplus
Gd texaphyrin	ChemIDplus
MGd	ChEBI
(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-κN¹,κN¹⁸,κN²³,κN²⁴,κN²⁵)gadolinium	ChemIDplus
Gd-Tex	ChemIDplus

Brand Name	Source
Xcytrin	ChemIDplus

Manual Xrefs	Databases
US2005159401	Patent

Registry Numbers	Sources
Beilstein:10643305	Beilstein
Gmelin:1458776	Gmelin
Gmelin:1760576	Gmelin
CAS:246252-06-2	ChemIDplus

Citations