3-[(4S,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide (CHEBI:114110)

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CHEBI:114110 - 3-[(4S,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide

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ChEBI ID	CHEBI:114110
ChEBI Name	3-[(4S,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide
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Formula	C32H39N3O7S
Net Charge	0
Average Mass	609.745
Monoisotopic Mass	609.25087
SMILES	C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2cc(-c3cccc(C(=O)N(C)C)c3)ccc2S1(=O)=O
InChI	InChI=1S/C32H39N3O7S/c1-21-16-35(22(2)19-36)43(38,39)31-12-10-25(24-7-6-8-26(14-24)32(37)33(3)4)15-29(31)42-30(21)18-34(5)17-23-9-11-27-28(13-23)41-20-40-27/h6-15,21-22,30,36H,16-20H2,1-5H3/t21-,22+,30-/m0/s1
InChIKey	MYWSUSXCAZFZDP-ZQLNOWDWSA-N

ChEBI Ontology

Outgoing Relation(s)
	3-[(4S,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide (CHEBI:114110) is a benzodioxoles (CHEBI:38298)

Manual Xrefs	Databases
LSM-25542	LINCS