(Q82927697)

English

N-(3,4-Dimethoxyphenyl)-2-{[2-hydroxy-3-(6',7',10,11-tetramethoxyemetan-2'-yl)propyl]sulfanyl}ethanimidic acid--hydrogen chloride (1/2)

group of stereoisomers with the chemical formula C₄₂H₅₉Cl₂N₃O₈S

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Statements

instance of

group of stereoisomers

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subclass of

chemical compound

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mass

835.3399922080002 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₂H₅₉Cl₂N₃O₈S

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1c2cc(OC)c(OC)cc2CCN1CC(O)CSCC(O)=Nc1ccc(OC)c(OC)c1.Cl.Cl

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1CC(O)CSCC(O)=Nc1ccc(OC)c(OC)c1.Cl.Cl

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C42H57N3O8S.2ClH/c1-8-26-22-44-13-11-27-17-37(49-3)40(52-6)20-32(27)34(44)15-29(26)16-35-33-21-41(53-7)38(50-4)18-28(33)12-14-45(35)23-31(46)24-54-25-42(47)43-30-9-10-36(48-2)39(19-30)51-5;;/h9-10,17-21,26,29,31,34-35,46H,8,11-16,22-25H2,1-7H3,(H,43,47);2*1H/t26-,29+,31?,34-,35+;;/m0../s1

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InChIKey

ZGAFTFSIONWXNK-BICMCWAZSA-N

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26 December 2021

matched by identifier from

InChIKey

ZGAFTFSIONWXNK-BICMCWAZSA-N

1 reference

1 reference

matched by identifier from

InChIKey

ZGAFTFSIONWXNK-BICMCWAZSA-N

DSSTOX compound identifier

DTXCID601377943

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(Q82927697)

N-(3,4-Dimethoxyphenyl)-2-{[2-hydroxy-3-(6',7',10,11-tetramethoxyemetan-2'-yl)propyl]sulfanyl}ethanimidic acid--hydrogen chloride (1/2)

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Identifiers

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