O5,O9-ditert-butyl O1-(phenylmethyl) 2-methanoyl-4-oxidanylidene-1,5,9-triazacyclotridecane-1,5,9-tricarboxylate

Systemtic Name: O5,O9-ditert-butyl O1-(phenylmethyl) 2-methanoyl-4-oxidanylidene-1,5,9-triazacyclotridecane-1,5,9-tricarboxylate Openeye Name: O1-benzyl O5,O9-ditert-butyl 2-formyl-4-oxo-1,5,9-triazacyclotridecane-1,5,9-tricarboxylate CAS Name: 2-formyl-4-oxo-1,5,9-triazacyclotridecane-1,5,9-tricarboxylic acid O5,O9-ditert-butyl ester O1-(phenylmethyl) ester IUPAC Name: 1-O-benzyl 5-O,9-O-ditert-butyl 2-formyl-4-oxo-1,5,9-triazacyclotridecane-1,5,9-tricarboxylate Traditional Name: 2-formyl-4-keto-1,5,9-triazacyclotridecane-1,5,9-tricarboxylic acid O1-benzyl ester O5,O9-ditert-butyl ester Formula: C29H43N3O8 MolecularWeight: 561.66702

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCCCN(C(CC(=O)N(CCC1)C(=O)OC(C)(C)C)C=O)C(=O)OCC2=CC=CC=C2

Isomeric SMILES

CC(C)(C)OC(=O)N1CCCCN(C(CC(=O)N(CCC1)C(=O)OC(C)(C)C)C=O)C(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C29H43N3O8/c1-28(2,3)39-25(35)30-15-10-11-17-31(26(36)38-21-22-13-8-7-9-14-22)23(20-33)19-24(34)32(18-12-16-30)27(37)40-29(4,5)6/h7-9,13-14,20,23H,10-12,15-19,21H2,1-6H3