sodium (6R,7S)-7-[(5-azanyl-6-oxidanyl-6-oxidanylidene-hexanoyl)amino]-7-methoxy-3-[[(Z)-2-methoxy-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: sodium (6R,7S)-7-[(5-azanyl-6-oxidanyl-6-oxidanylidene-hexanoyl)amino]-7-methoxy-3-[[(Z)-2-methoxy-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: sodium (6R,7S)-7-[(5-amino-6-hydroxy-6-oxo-hexanoyl)amino]-7-methoxy-3-[[(Z)-2-methoxy-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: sodium (6R,7S)-7-[(5-amino-6-hydroxy-1,6-dioxohexyl)amino]-7-methoxy-3-[[(Z)-2-methoxy-1-oxo-3-(4-sulfooxyphenyl)prop-2-enoxy]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name: sodium (6R,7S)-7-[(5-amino-6-hydroxy-6-oxohexanoyl)amino]-7-methoxy-3-[[(Z)-2-methoxy-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: sodium (6R,7S)-7-[(5-amino-6-hydroxy-6-keto-hexanoyl)amino]-8-keto-7-methoxy-3-[[(Z)-2-methoxy-3-(4-sulfoxyphenyl)acryloyl]oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C25H28N3NaO14S2 MolecularWeight: 681.62129

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Descriptors Computed from Structure

Canonical SMILES:

COC(=CC1=CC=C(C=C1)OS(=O)(=O)O)C(=O)OCC2=C(N3C(C(C3=O)(NC(=O)CCCC(C(=O)O)N)OC)SC2)C(=O)[O-].[Na+]

Isomeric SMILES

CO/C(=C\C1=CC=C(C=C1)OS(=O)(=O)O)/C(=O)OCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CCCC(C(=O)O)N)OC)SC2)C(=O)[O-].[Na+]

InChI

InChI=1S/C25H29N3O14S2.Na/c1-39-17(10-13-6-8-15(9-7-13)42-44(36,37)38)22(34)41-11-14-12-43-24-25(40-2,23(35)28(24)19(14)21(32)33)27-18(29)5-3-4-16(26)20(30)31;/h6-10,16,24H,3-5,11-12,26H2,1-2H3,(H,27,29)(H,30,31)(H,32,33)(H,36,37,38);/q;+1/p-1/b17-10-;/t16?,24-,25+;/m1./s1