(Q82883694)

English

Sodium 2~5~-butyl-1~4~,1~5~,1~6~-trihydroxy-2~2~,2~4~,2~6~-trioxo[1~1~,2~1~:2~3~,3~1~-tercyclohexane]-1~3~-carboxylate

group of stereoisomers with the chemical formula C₂₃H₃₃NaO₈

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

460.2073122959999 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₃H₃₃NaO₈

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based on heuristic

inferred from SMILES

canonical SMILES

CCCCC1C(=O)C(C2CCCCC2)C(=O)C(C2CC(C(=O)[O-])C(O)C(O)C2O)C1=O.[Na+]

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CCCCC1C(=O)C(C2CCCCC2)C(=O)[C@H](C2C[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C1=O.[Na+]

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C23H34O8.Na/c1-2-3-9-12-17(24)15(11-7-5-4-6-8-11)21(28)16(18(12)25)13-10-14(23(30)31)20(27)22(29)19(13)26;/h11-16,19-20,22,26-27,29H,2-10H2,1H3,(H,30,31);/q;+1/p-1/t12?,13?,14-,15?,16+,19-,20+,22+;/m0./s1

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InChIKey

GSDWEDIBGZCBHU-AMIBHTEKSA-M

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26 December 2021

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DSSTOX compound identifier

DTXCID501342159

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(Q82883694)

Sodium 2~5~-butyl-1~4~,1~5~,1~6~-trihydroxy-2~2~,2~4~,2~6~-trioxo[1~1~,2~1~:2~3~,3~1~-tercyclohexane]-1~3~-carboxylate

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Identifiers

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