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β-D-Glucopyranose, 1-thio-, 6-[3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoate] 1-[5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate], monoammonium salt (9CI)

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Catalog No. : NC33177

CAS No. : 76653-80-0

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Molecular Formula : C₂₃H₃₄N₂O₁₄S₃

Chemical Name : β-D-Glucopyranose, 1-thio-, 6-[3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoate] 1-[5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate], monoammonium salt (9CI)

Molecular Weight : 658.72

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Basic information

Standard English name
Cas No.	76653-80-0
Alias	β-D-Glucopyranose, 1-thio-, 6-[3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoate] 1-[5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate], monoammonium salt (9CI)
Canonical Smiles	N.COC1=CC(=CC(OC)=C1O)C=CC(=O)OCC1OC(SC(CCC=CS(C)=O)=NOS(O)(=O)=O)C(O)C(O)C1O
MDL No.
Exact Mass	658.11722
Smiles	O=C(OCC1OC(SC(=NOS(=O)(=O)O)CCC=CS(=O)C)C(O)C(O)C1O)C=CC2=CC(OC)=C(O)C(OC)=C2.N

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Inchi	InChI=1S/C23H31NO14S3.H3N/c1-34-14-10-13(11-15(35-2)19(14)26)7-8-18(25)36-12-16-20(27)21(28)22(29)23(37-16)39-17(24-38-41(31,32)33)6-4-5-9-40(3)30;/h5,7-11,16,20-23,26-29H,4,6,12H2,1-3H3,(H,31,32,33);1H3
InchiKey	LMWXCOXDMRYEKH-UHFFFAOYSA-N
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