N-[[(4R,5S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide (CHEBI:110097)

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CHEBI:110097 - N-[[(4R,5S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide

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ChEBI ID	CHEBI:110097
ChEBI Name	N-[[(4R,5S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide
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Downloads	Molfile

Formula	C29H37N3O6S
Net Charge	0
Average Mass	555.697
Monoisotopic Mass	555.24031
SMILES	C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@@H]1CN(C)C(=O)Cc1ccncc1
InChI	InChI=1S/C29H37N3O6S/c1-21-18-32(22(2)20-33)39(36,37)27-7-6-23(8-13-29(35)11-4-5-12-29)16-25(27)38-26(21)19-31(3)28(34)17-24-9-14-30-15-10-24/h6-7,9-10,14-16,21-22,26,33,35H,4-5,11-12,17-20H2,1-3H3/t21-,22+,26-/m1/s1
InChIKey	QKGFYTRNDUTRSH-TVZXLZGTSA-N

ChEBI Ontology

Outgoing Relation(s)
	N-[[(4R,5S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide (CHEBI:110097) is a aromatic ether (CHEBI:35618)

Manual Xrefs	Databases
LSM-21524	LINCS