gadolinium(3+); 2-[4-[2-[[3-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecakis(fluoranyl)decoxy]ethyl-[2-(2-hydroxyethyloxy)ethyl]amino]-2-methyl-3-oxidanylidene-propanoyl]amino]ethyl]-7,10-bis(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoate

Systemtic Name: gadolinium(3+); 2-[4-[2-[[3-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecakis(fluoranyl)decoxy]ethyl-[2-(2-hydroxyethyloxy)ethyl]amino]-2-methyl-3-oxidanylidene-propanoyl]amino]ethyl]-7,10-bis(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoate Openeye Name: gadolinium(3+); 2-[4-[2-[[3-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methyl-3-oxo-propanoyl]amino]ethyl]-7,10-bis(2-oxido-2-oxo-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate CAS Name: gadolinium(3+); 2-[4-[2-[[3-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methyl-1,3-dioxopropyl]amino]ethyl]-7,10-bis(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate IUPAC Name: gadolinium(3+); 2-[4-[2-[[3-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methyl-3-oxopropanoyl]amino]ethyl]-7,10-bis(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate Traditional Name: gadolinium(3+); 2-[4-[2-[[3-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-3-keto-2-methyl-propanoyl]amino]ethyl]-7,10-bis(2-keto-2-oxido-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate Formula: C36H48F17GdN6O11 MolecularWeight: 1221.022774

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NCCN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)N(CCOCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCOCCO.[Gd+3]

Isomeric SMILES

CC(C(=O)NCCN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)N(CCOCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCOCCO.[Gd+3]

InChI

InChI=1S/C36H51F17N6O11.Gd/c1-23(27(67)54-3-4-55-5-7-56(20-24(61)62)9-11-58(22-26(65)66)12-10-57(8-6-55)21-25(63)64)28(68)59(14-18-70-19-15-60)13-17-69-16-2-29(37,38)30(39,40)31(41,42)32(43,44)33(45,46)34(47,48)35(49,50)36(51,52)53;/h23,60H,2-22H2,1H3,(H,54,67)(H,61,62)(H,63,64)(H,65,66);/q;+3/p-3