(Q82959614)

English

6-[(1-Hydroxy-2-{[hydroxy(4-octyl-2,3-dioxopiperazin-1-yl)methylidene]amino}-2-phenylethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

group of stereoisomers with the chemical formula C₂₉H₃₉N₅O₇S

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

601.2570195879999 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₉H₃₉N₅O₇S

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based on heuristic

inferred from SMILES

canonical SMILES

CCCCCCCCN1CCN(C(O)=NC(C(O)=NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)C(=O)C1=O

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CCCCCCCCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C29H39N5O7S/c1-4-5-6-7-8-12-15-32-16-17-33(25(38)24(32)37)28(41)31-19(18-13-10-9-11-14-18)22(35)30-20-23(36)34-21(27(39)40)29(2,3)42-26(20)34/h9-11,13-14,19-21,26H,4-8,12,15-17H2,1-3H3,(H,30,35)(H,31,41)(H,39,40)/t19?,20?,21-,26+/m0/s1

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InChIKey

LHDZVTZAWUYESA-BLVHCSCLSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID701402517

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(Q82959614)

6-[(1-Hydroxy-2-{[hydroxy(4-octyl-2,3-dioxopiperazin-1-yl)methylidene]amino}-2-phenylethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

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