(2R)-2-[(4R,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:125777)

EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:125777 - (2R)-2-[(4R,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

Take structure to advanced search

ChEBI ID	CHEBI:125777
ChEBI Name	(2R)-2-[(4R,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
Stars
Downloads	Molfile

Formula	C28H37N3O6S
Net Charge	0
Average Mass	543.686
Monoisotopic Mass	543.24031
SMILES	C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2
InChI	InChI=1S/C28H37N3O6S/c1-20-15-31(21(2)18-32)38(33,34)28-11-9-22(7-6-12-29(3)4)13-26(28)37-27(20)17-30(5)16-23-8-10-24-25(14-23)36-19-35-24/h8-11,13-14,20-21,27,32H,12,15-19H2,1-5H3/t20-,21-,27+/m1/s1
InChIKey	OJORFHMACFRWQB-GNMOFYLKSA-N

ChEBI Ontology

Outgoing Relation(s)
	(2R)-2-[(4R,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:125777) is a benzodioxoles (CHEBI:38298)

Manual Xrefs	Databases
LSM-37346	LINCS