2,5-bis[7-[2,3-bis(oxidanyl)propyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanedioic acid

Systemtic Name: 2,5-bis[7-[2,3-bis(oxidanyl)propyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanedioic acid Openeye Name: 2,5-bis[4,10-bis(carboxymethyl)-7-(2,3-dihydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanedioic acid CAS Name: 2,5-bis[4,10-bis(carboxymethyl)-7-(2,3-dihydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanedioic acid IUPAC Name: 2,5-bis[4,10-bis(carboxymethyl)-7-(2,3-dihydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanedioic acid Traditional Name: 2,5-bis[4,10-bis(carboxymethyl)-7-glyceryl-1,4,7,10-tetrazacyclododec-1-yl]adipic acid Formula: C36H66N8O16 MolecularWeight: 866.95324

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(CCN(CCN1CC(CO)O)CC(=O)O)C(CCC(C(=O)O)N2CCN(CCN(CCN(CC2)CC(=O)O)CC(CO)O)CC(=O)O)C(=O)O)CC(=O)O

Isomeric SMILES

C1CN(CCN(CCN(CCN1CC(CO)O)CC(=O)O)C(CCC(C(=O)O)N2CCN(CCN(CCN(CC2)CC(=O)O)CC(CO)O)CC(=O)O)C(=O)O)CC(=O)O

InChI

InChI=1S/C36H66N8O16/c45-25-27(47)19-37-3-7-39(21-31(49)50)11-15-43(16-12-40(8-4-37)22-32(51)52)29(35(57)58)1-2-30(36(59)60)44-17-13-41(23-33(53)54)9-5-38(20-28(48)26-46)6-10-42(14-18-44)24-34(55)56/h27-30,45-48H,1-26H2,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)