2-[4-(carboxymethyl)-7-[1-[5-[2-[2,3-di(hexadecanoyloxy)propoxy-oxidanidyl-phosphoryl]oxyethylcarbamothioylamino]-2-methoxy-phenyl]-2-oxidanyl-2-oxidanylidene-ethyl]-10-(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoate; gadolinium(3+)

Systemtic Name: 2-[4-(carboxymethyl)-7-[1-[5-[2-[2,3-di(hexadecanoyloxy)propoxy-oxidanidyl-phosphoryl]oxyethylcarbamothioylamino]-2-methoxy-phenyl]-2-oxidanyl-2-oxidanylidene-ethyl]-10-(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoate; gadolinium(3+) Openeye Name: 2-[4-(carboxymethyl)-7-[1-[5-[2-[2,3-di(hexadecanoyloxy)propoxy-oxido-phosphoryl]oxyethylcarbamothioylamino]-2-methoxy-phenyl]-2-hydroxy-2-oxo-ethyl]-10-(2-oxido-2-oxo-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate; gadolinium(3+) CAS Name: 2-[7-[1-[5-[[[2-[2,3-bis(1-oxohexadecoxy)propoxy-oxidophosphoryl]oxyethylamino]-sulfanylidenemethyl]amino]-2-methoxyphenyl]-2-hydroxy-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate; gadolinium(3+) IUPAC Name: 2-[4-(carboxymethyl)-7-[1-[5-[2-[2,3-di(hexadecanoyloxy)propoxy-oxidophosphoryl]oxyethylcarbamothioylamino]-2-methoxyphenyl]-2-hydroxy-2-oxoethyl]-10-(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate; gadolinium(3+) Traditional Name: 2-[4-(carboxymethyl)-7-[1-[5-[2-[2,3-di(hexadecanoyloxy)propoxy-oxido-phosphoryl]oxyethylthiocarbamoylamino]-2-methoxy-phenyl]-2-hydroxy-2-keto-ethyl]-10-(2-keto-2-oxido-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate; gadolinium(3+) Formula: C61H104GdN6O17PS MolecularWeight: 1413.797221

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=S)NC1=CC(=C(C=C1)OC)C(C(=O)O)N2CCN(CCN(CCN(CC2)CC(=O)[O-])CC(=O)[O-])CC(=O)O)OC(=O)CCCCCCCCCCCCCCC.[Gd+3]

Isomeric SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=S)NC1=CC(=C(C=C1)OC)C(C(=O)O)N2CCN(CCN(CCN(CC2)CC(=O)[O-])CC(=O)[O-])CC(=O)O)OC(=O)CCCCCCCCCCCCCCC.[Gd+3]

InChI

InChI=1S/C61H107N6O17PS.Gd/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-57(74)81-48-51(84-58(75)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)49-83-85(78,79)82-43-34-62-61(86)63-50-32-33-53(80-3)52(44-50)59(60(76)77)67-41-39-65(46-55(70)71)37-35-64(45-54(68)69)36-38-66(40-42-67)47-56(72)73;/h32-33,44,51,59H,4-31,34-43,45-49H2,1-3H3,(H,68,69)(H,70,71)(H,72,73)(H,76,77)(H,78,79)(H2,62,63,86);/q;+3/p-3