(Q82975158)

English

2,3-Dihydroxybutanedioic acid--2-(6-propylergolin-8-yl)ethanimidic acid (1/2)

group of stereoisomers with the chemical formula C₄₂H₅₆N₆O₈

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

772.4159627520002 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₂H₅₆N₆O₈

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based on heuristic

inferred from SMILES

canonical SMILES

CCCN1CC(CC(=N)O)CC2c3cccc4[nH]cc(c34)CC21.CCCN1CC(CC(=N)O)CC2c3cccc4[nH]cc(c34)CC21.O=C(O)C(O)C(O)C(=O)O

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CCCN1C[C@H](CC(=N)O)CC2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CC(=N)O)CC2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)[C@H](O)[C@@H](O)C(=O)O

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/2C19H25N3O.C4H6O6/c2*1-2-6-22-11-12(8-18(20)23)7-15-14-4-3-5-16-19(14)13(10-21-16)9-17(15)22;5-1(3(7)8)2(6)4(9)10/h2*3-5,10,12,15,17,21H,2,6-9,11H2,1H3,(H2,20,23);1-2,5-6H,(H,7,8)(H,9,10)/t2*12-,15?,17+;1-,2-/m001/s1

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InChIKey

CSFAPYYGNPPUKR-QSDZZOHASA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID801414193

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(Q82975158)

2,3-Dihydroxybutanedioic acid--2-(6-propylergolin-8-yl)ethanimidic acid (1/2)

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