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

Systemtic Name: gadolinium(3+); 2-[7-[1-[[2-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecakis(fluoranyl)decoxy]ethyl-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-propan-2-yl]-4,10-bis(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoate Openeye Name: gadolinium(3+); 2-[7-[2-[[2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)ethyl-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-4,10-bis(2-oxido-2-oxo-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate CAS Name: gadolinium(3+); 2-[7-[1-[[2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)ethyl-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4,10-bis(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate IUPAC Name: gadolinium(3+); 2-[7-[1-[[2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)ethyl-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4,10-bis(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate Traditional Name: gadolinium(3+); 2-[7-[2-[[2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)ethyl-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]-2-keto-ethyl]amino]-2-keto-1-methyl-ethyl]-4,10-bis(2-keto-2-oxido-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate Formula: C42H60F17GdN6O14 MolecularWeight: 1353.180454

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NCC(=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)CCOCCOCCOCCOCCOC)N1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]

Isomeric SMILES

CC(C(=O)NCC(=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)CCOCCOCCOCCOCCOC)N1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]

InChI

InChI=1S/C42H63F17N6O14.Gd/c1-29(64-10-8-62(27-32(69)70)6-4-61(26-31(67)68)5-7-63(9-11-64)28-33(71)72)34(73)60-25-30(66)65(13-16-76-19-20-78-23-24-79-22-21-77-18-17-74-2)12-15-75-14-3-35(43,44)36(45,46)37(47,48)38(49,50)39(51,52)40(53,54)41(55,56)42(57,58)59;/h29H,3-28H2,1-2H3,(H,60,73)(H,67,68)(H,69,70)(H,71,72);/q;+3/p-3