(2R)-2-[(4R,5S)-8-[2-(2-fluorophenyl)ethynyl]-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:109908)

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CHEBI:109908 - (2R)-2-[(4R,5S)-8-[2-(2-fluorophenyl)ethynyl]-4-methyl-5-[[methyl(4-oxanylmethyl)amino]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:109908
ChEBI Name	(2R)-2-[(4R,5S)-8-[2-(2-fluorophenyl)ethynyl]-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
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Formula	C29H37FN2O5S
Net Charge	0
Average Mass	544.689
Monoisotopic Mass	544.24072
SMILES	C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@@H]1CN(C)CC1CCOCC1
InChI	InChI=1S/C29H37FN2O5S/c1-21-17-32(22(2)20-33)38(34,35)29-11-9-23(8-10-25-6-4-5-7-26(25)30)16-27(29)37-28(21)19-31(3)18-24-12-14-36-15-13-24/h4-7,9,11,16,21-22,24,28,33H,12-15,17-20H2,1-3H3/t21-,22-,28-/m1/s1
InChIKey	WFHCWVTWIFSLHF-DQCZWYHMSA-N

ChEBI Ontology

Outgoing Relation(s)
	(2R)-2-[(4R,5S)-8-[2-(2-fluorophenyl)ethynyl]-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:109908) is a organofluorine compound (CHEBI:37143)

Manual Xrefs	Databases
LSM-21335	LINCS