4-[[(5S,8aR)-9-(3,5-dimethoxy-4-oxidanyl-phenyl)-8-oxidanylidene-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]benzoic acid; sodium

Systemtic Name: 4-[[(5S,8aR)-9-(3,5-dimethoxy-4-oxidanyl-phenyl)-8-oxidanylidene-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]benzoic acid; sodium Openeye Name: 4-[[(5S,8aR)-9-(4-hydroxy-3,5-dimethoxy-phenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]benzoic acid; sodium CAS Name: 4-[[(5S,8aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]benzoic acid; sodium IUPAC Name: 4-[[(5S,8aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]benzoic acid; sodium Traditional Name: 4-[[(5S,8aR)-9-(4-hydroxy-3,5-dimethoxy-phenyl)-8-keto-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]benzoic acid; sodium Formula: C28H25NNaO9 MolecularWeight: 542.48917

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)NC6=CC=C(C=C6)C(=O)O.[Na]

Isomeric SMILES

COC1=CC(=CC(=C1O)OC)C2[C@@H]3C(COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)NC6=CC=C(C=C6)C(=O)O.[Na]

InChI

InChI=1S/C28H25NO9.Na/c1-34-21-7-14(8-22(35-2)26(21)30)23-16-9-19-20(38-12-37-19)10-17(16)25(18-11-36-28(33)24(18)23)29-15-5-3-13(4-6-15)27(31)32;/h3-10,18,23-25,29-30H,11-12H2,1-2H3,(H,31,32);/t18?,23?,24-,25+;/m0./s1