gadolinium(3+); 6-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecakis(fluoranyl)octylsulfonyl-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]ethanoyl]amino]-2-[[2-[(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-oxidanylidene-ethyl]amino]hexanoic acid

Systemtic Name: gadolinium(3+); 6-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecakis(fluoranyl)octylsulfonyl-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]ethanoyl]amino]-2-[[2-[(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-oxidanylidene-ethyl]amino]hexanoic acid Openeye Name: gadolinium(3+); 6-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]-2-[[2-oxo-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-ethyl]amino]hexanoic acid CAS Name: gadolinium(3+); 6-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl-[1-oxo-2-[[1-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]ethyl]amino]-2-[[2-oxo-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]ethyl]amino]hexanoic acid IUPAC Name: gadolinium(3+); 6-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]-2-[[2-oxo-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexanoic acid Traditional Name: gadolinium(3+); 6-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]-2-[[2-keto-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-ethyl]amino]hexanoic acid Formula: C41H56F17GdN7O19S+3 MolecularWeight: 1463.206694

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NCC(=O)N(CCCCC(C(=O)O)NCC(=O)OC1C(C(C(C(O1)CO)O)O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)N2CCN(CCN(CCN(CC2)CC(=O)O)CC(=O)O)CC(=O)O.[Gd+3]

Isomeric SMILES

CC(C(=O)NCC(=O)N(CCCCC(C(=O)O)NCC(=O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)N2CCN(CCN(CCN(CC2)CC(=O)O)CC(=O)O)CC(=O)O.[Gd+3]

InChI

InChI=1S/C41H56F17N7O19S.Gd/c1-20(64-12-10-62(17-25(70)71)8-6-61(16-24(68)69)7-9-63(11-13-64)18-26(72)73)31(78)60-14-23(67)65(5-3-2-4-21(32(79)80)59-15-27(74)84-33-30(77)29(76)28(75)22(19-66)83-33)85(81,82)41(57,58)39(52,53)37(48,49)35(44,45)34(42,43)36(46,47)38(50,51)40(54,55)56;/h20-22,28-30,33,59,66,75-77H,2-19H2,1H3,(H,60,78)(H,68,69)(H,70,71)(H,72,73)(H,79,80);/q;+3/t20?,21?,22-,28-,29+,30+,33-;/m1./s1