(Q82990702)

English

Sodium 4-{2-[(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)imino]-2-hydroxy-1-[(hydroxy{2-hydroxy-6-[4-({N-[hydroxy(imino)methyl]alanyl}amino)phenyl]pyridin-3-yl}methylidene)amin o]ethyl}phenolate

group of stereoisomers with the chemical formula C₃₂H₃₂N₇NaO₉S

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

713.187990884 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₂H₃₂N₇NaO₉S

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based on heuristic

inferred from SMILES

canonical SMILES

CC(NC(=N)O)C(=O)Nc1ccc(-c2ccc(C(O)=NC(C(O)=NC3C(=O)N4C3SC(C)(C)C4C(=O)O)c3ccc([O-])cc3)c(O)n2)cc1.[Na+]

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CC(NC(=N)O)C(=O)Nc1ccc(-c2ccc(C(O)=NC(C(O)=N[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)O)c3ccc([O-])cc3)c(O)n2)cc1.[Na+]

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C32H33N7O9S.Na/c1-14(34-31(33)48)24(41)35-17-8-4-15(5-9-17)20-13-12-19(25(42)36-20)26(43)37-21(16-6-10-18(40)11-7-16)27(44)38-22-28(45)39-23(30(46)47)32(2,3)49-29(22)39;/h4-14,21-23,29,40H,1-3H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)(H,46,47)(H3,33,34,48);/q;+1/p-1/t14?,21?,22-,23+,29-;/m1./s1

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InChIKey

SMZQDVIGEFTBDS-BTGOZHFESA-M

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DSSTOX compound identifier

DTXCID801425178

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(Q82990702)

Sodium 4-{2-[(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)imino]-2-hydroxy-1-[(hydroxy{2-hydroxy-6-[4-({N-[hydroxy(imino)methyl]alanyl}amino)phenyl]pyridin-3-yl}methylidene)amin o]ethyl}phenolate

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