ethyl 5-(2-azanyloxy-2-oxidanylidene-ethyl)-5-tert-butyl-4-oxidanylidene-2-(3-phenylpropyl)-2,3-dihydro-1,5-benzothiazepin-5-ium-3-carboxylate

Systemtic Name: ethyl 5-(2-azanyloxy-2-oxidanylidene-ethyl)-5-tert-butyl-4-oxidanylidene-2-(3-phenylpropyl)-2,3-dihydro-1,5-benzothiazepin-5-ium-3-carboxylate Openeye Name: ethyl 5-(2-aminooxy-2-oxo-ethyl)-5-tert-butyl-4-oxo-2-(3-phenylpropyl)-2,3-dihydro-1,5-benzothiazepin-5-ium-3-carboxylate CAS Name: 5-(2-aminooxy-2-oxoethyl)-5-tert-butyl-4-oxo-2-(3-phenylpropyl)-2,3-dihydro-1,5-benzothiazepin-5-ium-3-carboxylic acid ethyl ester IUPAC Name: ethyl 5-(2-aminooxy-2-oxoethyl)-5-tert-butyl-4-oxo-2-(3-phenylpropyl)-2,3-dihydro-1,5-benzothiazepin-5-ium-3-carboxylate Traditional Name: 5-(2-aminooxy-2-keto-ethyl)-5-tert-butyl-4-keto-2-(3-phenylpropyl)-2,3-dihydro-1,5-benzothiazepin-5-ium-3-carboxylic acid ethyl ester Formula: C27H35N2O5S+ MolecularWeight: 499.6422

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1C(SC2=CC=CC=C2[N+](C1=O)(CC(=O)ON)C(C)(C)C)CCCC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1C(SC2=CC=CC=C2[N+](C1=O)(CC(=O)ON)C(C)(C)C)CCCC3=CC=CC=C3

InChI

InChI=1S/C27H35N2O5S/c1-5-33-26(32)24-22(17-11-14-19-12-7-6-8-13-19)35-21-16-10-9-15-20(21)29(25(24)31,27(2,3)4)18-23(30)34-28/h6-10,12-13,15-16,22,24H,5,11,14,17-18,28H2,1-4H3/q+1