2-[4,7-bis(1-oxidanyl-1-oxidanylidene-3-phenylmethoxy-propan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]-3-phenylmethoxy-propanoic acid

Systemtic Name: 2-[4,7-bis(1-oxidanyl-1-oxidanylidene-3-phenylmethoxy-propan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]-3-phenylmethoxy-propanoic acid Openeye Name: 3-benzyloxy-2-[4,7-bis[1-(benzyloxymethyl)-2-hydroxy-2-oxo-ethyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid CAS Name: 2-[4,7-bis(1-hydroxy-1-oxo-3-phenylmethoxypropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]-3-phenylmethoxypropanoic acid IUPAC Name: 2-[4,7-bis(1-hydroxy-1-oxo-3-phenylmethoxypropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]-3-phenylmethoxypropanoic acid Traditional Name: 3-benzoxy-2-[4,7-bis[1-(benzoxymethyl)-2-hydroxy-2-keto-ethyl]-1,4,7,10-tetrazacyclododec-1-yl]propionic acid Formula: C38H50N4O9 MolecularWeight: 706.825

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(CCN(CCN1)C(COCC2=CC=CC=C2)C(=O)O)C(COCC3=CC=CC=C3)C(=O)O)C(COCC4=CC=CC=C4)C(=O)O

Isomeric SMILES

C1CN(CCN(CCN(CCN1)C(COCC2=CC=CC=C2)C(=O)O)C(COCC3=CC=CC=C3)C(=O)O)C(COCC4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C38H50N4O9/c43-36(44)33(27-49-24-30-10-4-1-5-11-30)40-18-16-39-17-19-41(34(37(45)46)28-50-25-31-12-6-2-7-13-31)21-23-42(22-20-40)35(38(47)48)29-51-26-32-14-8-3-9-15-32/h1-15,33-35,39H,16-29H2,(H,43,44)(H,45,46)(H,47,48)