(Q82949146)

English

4,7,10-Trihydroxy-12-{hydroxy[(1-hydroxy-1-imino-3-phenylpropan-2-yl)imino]methyl}-6-[(1H-indol-3-yl)methyl]-2,2-dimethyl-9-[2-(methylsulfanyl)ethyl]-3-oxa-5,8,11-triazatetradeca-4,7,10-trien-14-oic a cid

group of stereoisomers with the chemical formula C₃₄H₄₄N₆O₈S

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Statements

instance of

group of stereoisomers

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subclass of

chemical compound

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mass

696.2941333679998 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₄H₄₄N₆O₈S

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based on heuristic

inferred from SMILES

canonical SMILES

CSCCC(N=C(O)C(Cc1c[nH]c2ccccc12)N=C(O)OC(C)(C)C)C(O)=NC(CC(=O)O)C(O)=NC(Cc1ccccc1)C(=N)O

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CSCC[C@H](NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C34H44N6O8S/c1-34(2,3)48-33(47)40-26(17-21-19-36-23-13-9-8-12-22(21)23)31(45)37-24(14-15-49-4)30(44)39-27(18-28(41)42)32(46)38-25(29(35)43)16-20-10-6-5-7-11-20/h5-13,19,24-27,36H,14-18H2,1-4H3,(H2,35,43)(H,37,45)(H,38,46)(H,39,44)(H,40,47)(H,41,42)/t24-,25-,26?,27-/m0/s1

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InChIKey

DDROKKYSSQPXQO-DUNLCCOXSA-N

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26 December 2021

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DSSTOX compound identifier

DTXCID401394357

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(Q82949146)

4,7,10-Trihydroxy-12-{hydroxy[(1-hydroxy-1-imino-3-phenylpropan-2-yl)imino]methyl}-6-[(1H-indol-3-yl)methyl]-2,2-dimethyl-9-[2-(methylsulfanyl)ethyl]-3-oxa-5,8,11-triazatetradeca-4,7,10-trien-14-oic a cid

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Identifiers

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