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

Systemtic Name: (3S)-2-(3,4-disulfooxyphenyl)carbonyl-6,7-disulfooxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Openeye Name: (3S)-2-(3,4-disulfooxybenzoyl)-6,7-disulfooxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid CAS Name: (3S)-2-[(3,4-disulfooxyphenyl)-oxomethyl]-6,7-disulfooxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid IUPAC Name: (3S)-2-(3,4-disulfooxybenzoyl)-6,7-disulfooxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Traditional Name: (3S)-2-(3,4-disulfoxybenzoyl)-6,7-disulfoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Formula: C17H15NO19S4 MolecularWeight: 665.5563

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Descriptors Computed from Structure

Canonical SMILES:

C1C(N(CC2=CC(=C(C=C21)OS(=O)(=O)O)OS(=O)(=O)O)C(=O)C3=CC(=C(C=C3)OS(=O)(=O)O)OS(=O)(=O)O)C(=O)O

Isomeric SMILES

C1[C@H](N(CC2=CC(=C(C=C21)OS(=O)(=O)O)OS(=O)(=O)O)C(=O)C3=CC(=C(C=C3)OS(=O)(=O)O)OS(=O)(=O)O)C(=O)O

InChI

InChI=1S/C17H15NO19S4/c19-16(8-1-2-12(34-38(22,23)24)13(4-8)35-39(25,26)27)18-7-10-6-15(37-41(31,32)33)14(36-40(28,29)30)5-9(10)3-11(18)17(20)21/h1-2,4-6,11H,3,7H2,(H,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)/t11-/m0/s1