(Q83107616)

English

Brompton mixture

group of stereoisomers with the chemical formula C₅₁H₅₉ClN₄O₇S

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

906.379298908 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₅₁H₅₉ClN₄O₇S

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5.COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)N2C

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C17H19ClN2S.C17H21NO4.C17H19NO3/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20;1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11;1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h3-4,6-9,12H,5,10-11H2,1-2H3;3-7,12-15H,8-10H2,1-2H3;2-5,10-11,13,16,19-20H,6-8H2,1H3/t;12?,13?,14-,15+;10-,11+,13-,16-,17-/m.00/s1

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InChIKey

OKEHYMZFJRBXPI-VJZJHGDKSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID40150270

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(Q83107616)

Brompton mixture

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