(Q82900727)

English

1-O-(5-Chloro-1,3,3a,12b-tetrahydro-2H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole-2-carbonyl)hexopyranuronic acid

group of stereoisomers with the chemical formula C₂₃H₂₂ClNO₉

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

491.09830896399995 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₃H₂₂ClNO₉

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based on heuristic

inferred from SMILES

canonical SMILES

O=C(O)C1OC(OC(=O)N2CC3c4ccccc4Oc4ccc(Cl)cc4C3C2)C(O)C(O)C1O

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

O=C(O)[C@H]1O[C@@H](OC(=O)N2CC3c4ccccc4Oc4ccc(Cl)cc4C3C2)[C@H](O)[C@@H](O)[C@@H]1O

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based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C23H22ClNO9/c24-10-5-6-16-12(7-10)14-9-25(8-13(14)11-3-1-2-4-15(11)32-16)23(31)34-22-19(28)17(26)18(27)20(33-22)21(29)30/h1-7,13-14,17-20,22,26-28H,8-9H2,(H,29,30)/t13?,14?,17-,18-,19+,20-,22-/m0/s1

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InChIKey

MONYWLCNIOIULX-NXYWHHHKSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID601355052

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(Q82900727)

1-O-(5-Chloro-1,3,3a,12b-tetrahydro-2H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole-2-carbonyl)hexopyranuronic acid

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