N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide (CHEBI:96137)

EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:96137 - N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide

Take structure to advanced search

ChEBI ID	CHEBI:96137
ChEBI Name	N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
Stars
Downloads	Molfile

Formula	C29H32N2O7S
Net Charge	0
Average Mass	552.649
Monoisotopic Mass	552.19302
SMILES	C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)C(=O)c1ccc2c(c1)OCO2
InChI	InChI=1S/C29H32N2O7S/c1-19-15-31(20(2)17-32)39(34,35)28-12-10-22(21-7-5-4-6-8-21)13-26(28)38-27(19)16-30(3)29(33)23-9-11-24-25(14-23)37-18-36-24/h4-14,19-20,27,32H,15-18H2,1-3H3/t19-,20+,27+/m1/s1
InChIKey	YBZIDMTZSSULOY-JVAFGIKQSA-N

ChEBI Ontology

Outgoing Relation(s)
	N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide (CHEBI:96137) is a benzodioxoles (CHEBI:38298)

Manual Xrefs	Databases
LSM-7516	LINCS