(2S)-2-[(4S,5R)-8-(1-cyclohexenyl)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:131131)

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CHEBI:131131 - (2S)-2-[(4S,5R)-8-(1-cyclohexenyl)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

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ChEBI ID	CHEBI:131131
ChEBI Name	(2S)-2-[(4S,5R)-8-(1-cyclohexenyl)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
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Downloads	Molfile

Formula	C28H37FN2O4S
Net Charge	0
Average Mass	516.679
Monoisotopic Mass	516.24581
SMILES	C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)Cc1ccccc1F
InChI	InChI=1S/C28H37FN2O4S/c1-20-16-31(21(2)19-32)36(33,34)28-14-13-23(22-9-5-4-6-10-22)15-26(28)35-27(20)18-30(3)17-24-11-7-8-12-25(24)29/h7-9,11-15,20-21,27,32H,4-6,10,16-19H2,1-3H3/t20-,21-,27-/m0/s1
InChIKey	PXFBSPNBWQCPHK-IZVMNLJQSA-N

Roles Classification

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

ChEBI Ontology

Outgoing Relation(s)
	(2S)-2-[(4S,5R)-8-(1-cyclohexenyl)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:131131) is a aromatic amine (CHEBI:33860)

Manual Xrefs	Databases
LSM-42679	LINCS