gadolinium(2+); 2-[4-[2-(methylsulfonylamino)ethyl]-7-[1-oxidanidyl-6-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]-10-[(5-oxidanylidenethiochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-6-oxidanyl-6-oxidanylidene-hexanoate

Systemtic Name: gadolinium(2+); 2-[4-[2-(methylsulfonylamino)ethyl]-7-[1-oxidanidyl-6-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]-10-[(5-oxidanylidenethiochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-6-oxidanyl-6-oxidanylidene-hexanoate Openeye Name: 2-[7-(1-carboxylato-5-hydroxy-5-oxo-pentyl)-4-[2-(methanesulfonamido)ethyl]-10-[(5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-6-hydroxy-6-oxo-hexanoate; gadolinium(2+) CAS Name: gadolinium(2+); 6-hydroxy-2-[7-(6-hydroxy-1-oxido-1,6-dioxohexan-2-yl)-4-[2-(methanesulfonamido)ethyl]-10-[(5-oxo-2-thiochromeno[2,3-b]pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-6-oxohexanoate IUPAC Name: gadolinium(2+); 6-hydroxy-2-[7-(6-hydroxy-1-oxido-1,6-dioxohexan-2-yl)-4-[2-(methanesulfonamido)ethyl]-10-[(5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-6-oxohexanoate Traditional Name: 2-[7-(1-carboxylato-5-hydroxy-5-keto-pentyl)-4-[(5-ketothiochromeno[2,3-b]pyridin-2-yl)methyl]-10-[2-(methanesulfonamido)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-6-hydroxy-6-keto-hexanoate; gadolinium(2+) Formula: C36H48GdN6O11S2 MolecularWeight: 962.17992

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)NCCN1CCN(CCN(CCN(CC1)C(CCCC(=O)O)C(=O)[O-])CC2=NC3=C(C=C2)C(=O)C4=CC=CC=C4S3)C(CCCC(=O)O)C(=O)[O-].[Gd+2]

Isomeric SMILES

CS(=O)(=O)NCCN1CCN(CCN(CCN(CC1)C(CCCC(=O)O)C(=O)[O-])CC2=NC3=C(C=C2)C(=O)C4=CC=CC=C4S3)C(CCCC(=O)O)C(=O)[O-].[Gd+2]

InChI

InChI=1S/C36H50N6O11S2.Gd/c1-55(52,53)37-14-15-39-16-20-41(28(35(48)49)7-4-10-31(43)44)22-18-40(19-23-42(21-17-39)29(36(50)51)8-5-11-32(45)46)24-25-12-13-27-33(47)26-6-2-3-9-30(26)54-34(27)38-25;/h2-3,6,9,12-13,28-29,37H,4-5,7-8,10-11,14-24H2,1H3,(H,43,44)(H,45,46)(H,48,49)(H,50,51);/q;+2/p-2