gadolinium(3+); 2-[4-[2-[[3-[2-[2-[2-[2-[[5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosakis(fluoranyl)-3-oxidanylidene-tetradecyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-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-[2-[2-[2-[[5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosakis(fluoranyl)-3-oxidanylidene-tetradecyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-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-[2-[2-[2-[(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluoro-3-oxo-tetradecyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-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-[2-[2-[2-[(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heneicosafluoro-3-oxotetradecyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-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-[2-[2-[2-[(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluoro-3-oxotetradecyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-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-[2-[2-[2-[(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heneicosafluoro-3-keto-tetradecyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-keto-2-methyl-propanoyl]amino]ethyl]-7,10-bis(2-keto-2-oxido-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate Formula: C42H55F21GdN7O12 MolecularWeight: 1406.142267

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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)NCCOCCOCCOCCNCCC(=O)CC(C(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)(F)F)(F)F.[Gd+3]

Isomeric SMILES

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

InChI

InChI=1S/C42H58F21N7O12.Gd/c1-26(31(78)65-4-7-67-8-10-68(23-28(72)73)12-14-70(25-30(76)77)15-13-69(11-9-67)24-29(74)75)32(79)66-6-17-81-19-21-82-20-18-80-16-5-64-3-2-27(71)22-33(43,44)34(45,46)35(47,48)36(49,50)37(51,52)38(53,54)39(55,56)40(57,58)41(59,60)42(61,62)63;/h26,64H,2-25H2,1H3,(H,65,78)(H,66,79)(H,72,73)(H,74,75)(H,76,77);/q;+3/p-3