(3S)-3-ethoxycarbonyl-2-(3-sulfo-4,5-disulfooxy-phenyl)carbonyl-7-sulfooxy-3,4-dihydro-1H-isoquinoline-6-sulfonic acid

Systemtic Name: (3S)-3-ethoxycarbonyl-2-(3-sulfo-4,5-disulfooxy-phenyl)carbonyl-7-sulfooxy-3,4-dihydro-1H-isoquinoline-6-sulfonic acid Openeye Name: (3S)-3-ethoxycarbonyl-2-(3-sulfo-4,5-disulfooxy-benzoyl)-7-sulfooxy-3,4-dihydro-1H-isoquinoline-6-sulfonic acid CAS Name: (3S)-3-ethoxycarbonyl-2-[oxo-(3-sulfo-4,5-disulfooxyphenyl)methyl]-7-sulfooxy-3,4-dihydro-1H-isoquinoline-6-sulfonic acid IUPAC Name: (3S)-3-ethoxycarbonyl-2-(3-sulfo-4,5-disulfooxybenzoyl)-7-sulfooxy-3,4-dihydro-1H-isoquinoline-6-sulfonic acid Traditional Name: (3S)-3-carbethoxy-2-(3-sulfo-4,5-disulfoxy-benzoyl)-7-sulfoxy-3,4-dihydro-1H-isoquinoline-6-sulfonic acid Formula: C19H19NO21S5 MolecularWeight: 757.67326

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H19NO21S5/c1-2-38-19(22)12-3-9-6-15(42(23,24)25)13(39-44(29,30)31)5-11(9)8-20(12)18(21)10-4-14(40-45(32,33)34)17(41-46(35,36)37)16(7-10)43(26,27)28/h4-7,12H,2-3,8H2,1H3,(H,23,24,25)(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)/t12-/m0/s1