(3S)-6,7-disulfooxy-2-(3,4,5-trisulfooxyphenyl)carbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Systemtic Name: (3S)-6,7-disulfooxy-2-(3,4,5-trisulfooxyphenyl)carbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Openeye Name: (3S)-6,7-disulfooxy-2-(3,4,5-trisulfooxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid CAS Name: (3S)-2-[oxo-(3,4,5-trisulfooxyphenyl)methyl]-6,7-disulfooxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid IUPAC Name: (3S)-6,7-disulfooxy-2-(3,4,5-trisulfooxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Traditional Name: (3S)-6,7-disulfoxy-2-(3,4,5-trisulfoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Formula: C17H15NO23S5 MolecularWeight: 761.6189

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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)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)OS(=O)(=O)O)C(=O)O

InChI

InChI=1S/C17H15NO23S5/c19-16(8-3-13(39-44(28,29)30)15(41-46(34,35)36)14(4-8)40-45(31,32)33)18-6-9-5-12(38-43(25,26)27)11(37-42(22,23)24)2-7(9)1-10(18)17(20)21/h2-5,10H,1,6H2,(H,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)/t10-/m0/s1