2-[7-[1-[[1,7-bis(oxidanyl)-4-(3-oxidanylpropyl)heptan-4-yl]amino]-1-oxidanylidene-3-phenylmethoxy-propan-2-yl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid

Systemtic Name: 2-[7-[1-[[1,7-bis(oxidanyl)-4-(3-oxidanylpropyl)heptan-4-yl]amino]-1-oxidanylidene-3-phenylmethoxy-propan-2-yl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid Openeye Name: 2-[7-[1-(benzyloxymethyl)-2-[[4-hydroxy-1,1-bis(3-hydroxypropyl)butyl]amino]-2-oxo-ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid CAS Name: 2-[4,10-bis(carboxymethyl)-7-[1-[[1,7-dihydroxy-4-(3-hydroxypropyl)heptan-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid IUPAC Name: 2-[4,10-bis(carboxymethyl)-7-[1-[[1,7-dihydroxy-4-(3-hydroxypropyl)heptan-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Traditional Name: 2-[7-[1-(benzoxymethyl)-2-[[4-hydroxy-1,1-bis(3-hydroxypropyl)butyl]amino]-2-keto-ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Formula: C34H57N5O11 MolecularWeight: 711.84328

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)C(COCC2=CC=CC=C2)C(=O)NC(CCCO)(CCCO)CCCO)CC(=O)O

Isomeric SMILES

C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)C(COCC2=CC=CC=C2)C(=O)NC(CCCO)(CCCO)CCCO)CC(=O)O

InChI

InChI=1S/C34H57N5O11/c40-20-4-9-34(10-5-21-41,11-6-22-42)35-33(49)29(27-50-26-28-7-2-1-3-8-28)39-18-16-37(24-31(45)46)14-12-36(23-30(43)44)13-15-38(17-19-39)25-32(47)48/h1-3,7-8,29,40-42H,4-6,9-27H2,(H,35,49)(H,43,44)(H,45,46)(H,47,48)