(Q82877578)

English

But-2-enedioic acid--N-cycloheptyl-6-methyl-9,10-didehydroergoline-8-carboximidic acid (1/1)

group of stereoisomers with the chemical formula C₂₇H₃₃N₃O₅

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Statements

group of stereoisomers

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chemical compound

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479.2420211559999 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₇H₃₃N₃O₅

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based on heuristic

inferred from SMILES

canonical SMILES

CN1CC(C(O)=NC2CCCCCC2)C=C2c3cccc4[nH]cc(c34)CC21.O=C(O)C=CC(=O)O

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CN1C[C@H](C(O)=NC2CCCCCC2)C=C2c3cccc4[nH]cc(c34)CC21.O=C(O)C=CC(=O)O

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based on heuristic

inferred from InChI

Identifiers

InChI=1S/C23H29N3O.C4H4O4/c1-26-14-16(23(27)25-17-7-4-2-3-5-8-17)11-19-18-9-6-10-20-22(18)15(13-24-20)12-21(19)26;5-3(6)1-2-4(7)8/h6,9-11,13,16-17,21,24H,2-5,7-8,12,14H2,1H3,(H,25,27);1-2H,(H,5,6)(H,7,8)/t16-,21?;/m1./s1

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BXHSQKKCSJFZMT-DHYQBIDMSA-N

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CAS Registry Number

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26 December 2021

UniChem compound ID

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DSSTox substance ID

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DSSTOX compound identifier

DTXCID601337268

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