(Q82876409)

English

2,3-Dihydroxybutanedioic acid--N-[10b-hydroxy-3,6-dioxo-2,5-di(propan-2-yl)octahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-6-methylergoline-8-carboximidic acid (1/1)

group of stereoisomers with the chemical formula C₃₅H₄₇N₅O₁₁

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

713.3272073240001 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₅H₄₇N₅O₁₁

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based on heuristic

inferred from SMILES

canonical SMILES

CC(C)C1C(=O)N2CCCC2C2(O)OC(N=C(O)C3CC4c5cccc6[nH]cc(c56)CC4N(C)C3)(C(C)C)C(=O)N12.O=C(O)C(O)C(O)C(=O)O

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](N=C(O)[C@@H]3CC4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.O=C(O)C(O)C(O)C(=O)O

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C31H41N5O5.C4H6O6/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19;5-1(3(7)8)2(6)4(9)10/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37);1-2,5-6H,(H,7,8)(H,9,10)/t19-,21?,23-,24+,26+,30-,31+;/m1./s1

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InChIKey

JQWRQBBKTLZMBN-DEAFZEICSA-N

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26 December 2021

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DSSTOX compound identifier

DTXCID201336494

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(Q82876409)

2,3-Dihydroxybutanedioic acid--N-[10b-hydroxy-3,6-dioxo-2,5-di(propan-2-yl)octahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-6-methylergoline-8-carboximidic acid (1/1)

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