ethyl (3S)-2-(3,4-disulfooxyphenyl)carbonyl-6,7-disulfooxy-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: ethyl (3S)-2-(3,4-disulfooxyphenyl)carbonyl-6,7-disulfooxy-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: ethyl (3S)-2-(3,4-disulfooxybenzoyl)-6,7-disulfooxy-3,4-dihydro-1H-isoquinoline-3-carboxylate CAS Name: (3S)-2-[(3,4-disulfooxyphenyl)-oxomethyl]-6,7-disulfooxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid ethyl ester IUPAC Name: ethyl (3S)-2-(3,4-disulfooxybenzoyl)-6,7-disulfooxy-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: (3S)-2-(3,4-disulfoxybenzoyl)-6,7-disulfoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid ethyl ester Formula: C19H19NO19S4 MolecularWeight: 693.60946

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CC2=CC(=C(C=C2CN1C(=O)C3=CC(=C(C=C3)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O

Isomeric SMILES

CCOC(=O)[C@@H]1CC2=CC(=C(C=C2CN1C(=O)C3=CC(=C(C=C3)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O

InChI

InChI=1S/C19H19NO19S4/c1-2-35-19(22)13-5-11-7-16(38-42(29,30)31)17(39-43(32,33)34)8-12(11)9-20(13)18(21)10-3-4-14(36-40(23,24)25)15(6-10)37-41(26,27)28/h3-4,6-8,13H,2,5,9H2,1H3,(H,23,24,25)(H,26,27,28)(H,29,30,31)(H,32,33,34)/t13-/m0/s1