2-[4,7,10-tris[1,5-bis(oxidanyl)-1,5-bis(oxidanylidene)pentan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid

Systemtic Name: 2-[4,7,10-tris[1,5-bis(oxidanyl)-1,5-bis(oxidanylidene)pentan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid Openeye Name: 2-[4,7,10-tris(1-carboxy-4-hydroxy-4-oxo-butyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid CAS Name: 2-[4,7,10-tris(1,5-dihydroxy-1,5-dioxopentan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid IUPAC Name: 2-[4,7,10-tris(1,5-dihydroxy-1,5-dioxopentan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid Traditional Name: 2-[4,7,10-tris(1-carboxy-4-hydroxy-4-keto-butyl)-1,4,7,10-tetrazacyclododec-1-yl]glutaric acid Formula: C28H44N4O16 MolecularWeight: 692.66616

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(CCN(CCN1C(CCC(=O)O)C(=O)O)C(CCC(=O)O)C(=O)O)C(CCC(=O)O)C(=O)O)C(CCC(=O)O)C(=O)O

Isomeric SMILES

C1CN(CCN(CCN(CCN1C(CCC(=O)O)C(=O)O)C(CCC(=O)O)C(=O)O)C(CCC(=O)O)C(=O)O)C(CCC(=O)O)C(=O)O

InChI

InChI=1S/C28H44N4O16/c33-21(34)5-1-17(25(41)42)29-9-11-30(18(26(43)44)2-6-22(35)36)13-15-32(20(28(47)48)4-8-24(39)40)16-14-31(12-10-29)19(27(45)46)3-7-23(37)38/h17-20H,1-16H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)