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gadolinium(3+); 2-[2-[(2-oxidanidyl-2-oxidanylidene-ethyl)-[2-oxidanylidene-2-[2-[2-[(E)-[(3S,4R)-2,3,4,5,6-pentakis(oxidanyl)hexylidene]amino]oxyethanoyl-[2-[(E)-[(4R)-2,3,4,5,6-pentakis(oxidanyl)hexylidene]amino]oxyethanoyl]amino]ethylamino]ethyl]amino]ethyl-[2-[(2-oxidanidyl-2-oxidanylidene-ethyl)-[2-oxidanylidene-2-[2-[2-[(E)-[(3S,4S)-2,3,4,5,6-pentakis(oxidanyl)hexylidene]amino]oxyethanoyl-[2-[(E)-[(4R)-2,3,4,5,6-pentakis(oxidanyl)hexylidene]amino]oxyethanoyl]amino]ethylamino]ethyl]amino]ethyl]amino]et

Systemtic Name:	gadolinium(3+); 2-[2-[(2-oxidanidyl-2-oxidanylidene-ethyl)-[2-oxidanylidene-2-[2-[2-[(E)-[(3S,4R)-2,3,4,5,6-pentakis(oxidanyl)hexylidene]amino]oxyethanoyl-[2-[(E)-[(4R)-2,3,4,5,6-pentakis(oxidanyl)hexylidene]amino]oxyethanoyl]amino]ethylamino]ethyl]amino]ethyl-[2-[(2-oxidanidyl-2-oxidanylidene-ethyl)-[2-oxidanylidene-2-[2-[2-[(E)-[(3S,4S)-2,3,4,5,6-pentakis(oxidanyl)hexylidene]amino]oxyethanoyl-[2-[(E)-[(4R)-2,3,4,5,6-pentakis(oxidanyl)hexylidene]amino]oxyethanoyl]amino]ethylamino]ethyl]amino]ethyl]amino]et
Openeye Name:	gadolinium(3+); 2-[2-[(2-oxido-2-oxo-ethyl)-[2-oxo-2-[2-[[2-[(E)-[(3S,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]-[2-[(E)-[(4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl-[2-[(2-oxido-2-oxo-ethyl)-[2-oxo-2-[2-[[2-[(E)-[(3S,4S)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]-[2-[(E)-[(4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate; hydrate
CAS Name:	gadolinium(3+); 2-[2-[(2-oxido-2-oxoethyl)-[2-oxo-2-[2-[[1-oxo-2-[(E)-[(3S,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyethyl]-[1-oxo-2-[(E)-[(4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyethyl]amino]ethylamino]ethyl]amino]ethyl-[2-[(2-oxido-2-oxoethyl)-[2-oxo-2-[2-[[1-oxo-2-[(E)-[(3S,4S)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyethyl]-[1-oxo-2-[(E)-[(4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyethyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate; hydrate
IUPAC Name:	gadolinium(3+); 2-[2-[(2-oxido-2-oxoethyl)-[2-oxo-2-[2-[[2-[(E)-[(3S,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]-[2-[(E)-[(4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl-[2-[(2-oxido-2-oxoethyl)-[2-oxo-2-[2-[[2-[(E)-[(3S,4S)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]-[2-[(E)-[(4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate; hydrate
Traditional Name:	gadolinium(3+); 2-[2-[(2-keto-2-oxido-ethyl)-[2-keto-2-[2-[[2-[(E)-[(3S,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]-[2-[(E)-[(4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl-[2-[(2-keto-2-oxido-ethyl)-[2-keto-2-[2-[[2-[(E)-[(3S,4S)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]-[2-[(E)-[(4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate; hydrate
Formula:	C₅₀H₈₆GdN₁₁O₃₇
MolecularWeight:	1590.51934

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Descriptors Computed from Structure

Canonical SMILES:

C(CN(C(=O)CON=CC(C(C(C(CO)O)O)O)O)C(=O)CON=CC(C(C(C(CO)O)O)O)O)NC(=O)CN(CCN(CCN(CC(=O)NCCN(C(=O)CON=CC(C(C(C(CO)O)O)O)O)C(=O)CON=CC(C(C(C(CO)O)O)O)O)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].O.[Gd+3]

Isomeric SMILES

C(NC(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)NCCN(C(=O)CO/N=C/C(O)C(O)[C@H](O)C(O)CO)C(=O)CO/N=C/C(O)[C@H](O)[C@H](O)C(O)CO)CN(C(=O)CO/N=C/C(O)C(O)[C@H](O)C(O)CO)C(=O)CO/N=C/C(O)[C@H](O)[C@@H](O)C(O)CO.O.[Gd+3]

InChI

InChI=1S/C50H87N11O36.Gd.H2O/c62-18-30(70)47(90)43(86)26(66)9-53-94-22-36(76)60(37(77)23-95-54-10-27(67)44(87)48(91)31(71)19-63)3-1-51-34(74)13-58(16-41(82)83)7-5-57(15-40(80)81)6-8-59(17-42(84)85)14-35(75)52-2-4-61(38(78)24-96-55-11-28(68)45(88)49(92)32(72)20-64)39(79)25-97-56-12-29(69)46(89)50(93)33(73)21-65;;/h9-12,26-33,43-50,62-73,86-93H,1-8,13-25H2,(H,51,74)(H,52,75)(H,80,81)(H,82,83)(H,84,85);;1H2/q;+3;/p-3/b53-9+,54-10+,55-11+,56-12+;;/t26?,27?,28?,29?,30?,31?,32?,33?,43-,44?,45-,46?,47-,48+,49+,50+;;/m0../s1

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