hexasodium (3S)-6,7-disulfonatooxy-2-(3,4,5-trisulfonatooxyphenyl)carbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: hexasodium (3S)-6,7-disulfonatooxy-2-(3,4,5-trisulfonatooxyphenyl)carbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: hexasodium (3S)-6,7-disulfonatooxy-2-(3,4,5-trisulfonatooxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate CAS Name: hexasodium (3S)-2-[oxo-(3,4,5-trisulfonatooxyphenyl)methyl]-6,7-disulfonatooxy-3,4-dihydro-1H-isoquinoline-3-carboxylate IUPAC Name: hexasodium (3S)-6,7-disulfonatooxy-2-(3,4,5-trisulfonatooxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: hexasodium (3S)-6,7-disulfato-2-(3,4,5-trisulfatobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate Formula: C17H9NNa6O23S5 MolecularWeight: 893.50988

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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-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

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-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C17H15NO23S5.6Na/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);;;;;;/q;6*+1/p-6/t10-;;;;;;/m0....../s1