tritert-butyl 10-[2-(2,5,8,11,14,17-hexaoxabicyclo[16.3.1]docosa-1(22),18,20-trien-19-ylcarbonylamino)ethanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate

Systemtic Name: tritert-butyl 10-[2-(2,5,8,11,14,17-hexaoxabicyclo[16.3.1]docosa-1(22),18,20-trien-19-ylcarbonylamino)ethanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate Openeye Name: tritert-butyl 10-[2-(2,5,8,11,14,17-hexaoxabicyclo[16.3.1]docosa-1(22),18,20-triene-19-carbonylamino)acetyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate CAS Name: 10-[2-[[2,5,8,11,14,17-hexaoxabicyclo[16.3.1]docosa-1(22),18,20-trien-19-yl(oxo)methyl]amino]-1-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid tritert-butyl ester IUPAC Name: tritert-butyl 10-[2-(2,5,8,11,14,17-hexaoxabicyclo[16.3.1]docosa-1(22),18,20-triene-19-carbonylamino)acetyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate Traditional Name: 10-[2-(2,5,8,11,14,17-hexaoxabicyclo[16.3.1]docosa-1(22),18,20-triene-19-carbonylamino)acetyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid tritert-butyl ester Formula: C42H69N5O14 MolecularWeight: 868.02236

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCN(CCN(CCN(CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)CNC(=O)C2=C3C=C(C=C2)OCCOCCOCCOCCOCCO3

Isomeric SMILES

CC(C)(C)OC(=O)N1CCN(CCN(CCN(CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)CNC(=O)C2=C3C=C(C=C2)OCCOCCOCCOCCOCCO3

InChI

InChI=1S/C42H69N5O14/c1-40(2,3)59-37(50)45-14-12-44(13-15-46(38(51)60-41(4,5)6)17-19-47(18-16-45)39(52)61-42(7,8)9)35(48)31-43-36(49)33-11-10-32-30-34(33)58-29-27-56-25-23-54-21-20-53-22-24-55-26-28-57-32/h10-11,30H,12-29,31H2,1-9H3,(H,43,49)