(Q82883232)

English

4-Hydroxy-4-({1-hydroxy-1-[(1-hydroxy-3-methyl-1-{[1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]imino}pentan-2-yl)imino]-3-(4-hydroxyphenyl)propan-2-yl}imino)butanoic acid

group of stereoisomers with the chemical formula C₃₄H₃₉N₅O₉

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

661.274777828 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₄H₃₉N₅O₉

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based on heuristic

inferred from SMILES

canonical SMILES

CCC(C)C(N=C(O)C(Cc1ccc(O)cc1)N=C(O)CCC(=O)O)C(O)=NC(Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CCC(C)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C34H39N5O9/c1-3-21(2)31(38-33(45)27(36-29(41)17-18-30(42)43)20-23-9-15-26(40)16-10-23)34(46)37-28(19-22-7-5-4-6-8-22)32(44)35-24-11-13-25(14-12-24)39(47)48/h4-16,21,27-28,31,40H,3,17-20H2,1-2H3,(H,35,44)(H,36,41)(H,37,46)(H,38,45)(H,42,43)/t21?,27-,28+,31+/m0/s1

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InChIKey

IVDNVXOVSNPDGW-QHCGCJBASA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID301341836

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(Q82883232)

4-Hydroxy-4-({1-hydroxy-1-[(1-hydroxy-3-methyl-1-{[1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]imino}pentan-2-yl)imino]-3-(4-hydroxyphenyl)propan-2-yl}imino)butanoic acid

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