(Q82959648)

English

3-[(Acetyloxy)methyl]-7-[(2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)(hydroxy)methylidene]amino}-1-hydroxy-2-phenylethylidene)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

group of stereoisomers with the chemical formula C₂₅H₂₇N₅O₉S

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

573.1529484439999 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₅H₂₇N₅O₉S

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based on heuristic

inferred from SMILES

canonical SMILES

CCN1CCN(C(O)=NC(C(O)=NC2C(=O)N3C(C(=O)O)=C(COC(C)=O)CSC23)c2ccccc2)C(=O)C1=O

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CCN1CCN(C(=O)NC(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@H]23)c2ccccc2)C(=O)C1=O

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C25H27N5O9S/c1-3-28-9-10-29(22(35)21(28)34)25(38)27-16(14-7-5-4-6-8-14)19(32)26-17-20(33)30-18(24(36)37)15(11-39-13(2)31)12-40-23(17)30/h4-8,16-17,23H,3,9-12H2,1-2H3,(H,26,32)(H,27,38)(H,36,37)/t16?,17-,23-/m1/s1

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InChIKey

YSXPGYGZFYJNEK-YHBGDUFWSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID001402542

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(Q82959648)

3-[(Acetyloxy)methyl]-7-[(2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)(hydroxy)methylidene]amino}-1-hydroxy-2-phenylethylidene)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

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