tritert-butyl 6-(5-methylsulfonyloxypentyl)-12-oxidanylidene-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate

Systemtic Name: tritert-butyl 6-(5-methylsulfonyloxypentyl)-12-oxidanylidene-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate Openeye Name: tritert-butyl 6-(5-methylsulfonyloxypentyl)-12-oxo-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate CAS Name: 6-(5-methylsulfonyloxypentyl)-12-oxo-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylic acid tritert-butyl ester IUPAC Name: tritert-butyl 6-(5-methylsulfonyloxypentyl)-12-oxo-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate Traditional Name: 12-keto-6-(5-methylsulfonyloxypentyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylic acid tritert-butyl ester Formula: C31H58N4O10S MolecularWeight: 678.87802

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCC(=O)NCCN(CC(CN(CC1)C(=O)OC(C)(C)C)CCCCCOS(=O)(=O)C)C(=O)OC(C)(C)C

Isomeric SMILES

CC(C)(C)OC(=O)N1CCC(=O)NCCN(CC(CN(CC1)C(=O)OC(C)(C)C)CCCCCOS(=O)(=O)C)C(=O)OC(C)(C)C

InChI

InChI=1S/C31H58N4O10S/c1-29(2,3)43-26(37)33-17-15-25(36)32-16-18-34(27(38)44-30(4,5)6)22-24(14-12-11-13-21-42-46(10,40)41)23-35(20-19-33)28(39)45-31(7,8)9/h24H,11-23H2,1-10H3,(H,32,36)