1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea (CHEBI:96442)

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CHEBI:96442 - 1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea

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ChEBI ID	CHEBI:96442
ChEBI Name	1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
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Downloads	Molfile

Formula	C29H39N3O6S
Net Charge	0
Average Mass	557.713
Monoisotopic Mass	557.25596
SMILES	COc1ccc(NC(=O)N(C)C[C@@H]2Oc3cc(C#CCC(C)C)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)cc1
InChI	InChI=1S/C29H39N3O6S/c1-20(2)8-7-9-23-10-15-28-26(16-23)38-27(21(3)17-32(22(4)19-33)39(28,35)36)18-31(5)29(34)30-24-11-13-25(37-6)14-12-24/h10-16,20-22,27,33H,8,17-19H2,1-6H3,(H,30,34)/t21-,22-,27+/m1/s1
InChIKey	JVNQANUBSNFBGV-LOYIFYEOSA-N

ChEBI Ontology

Outgoing Relation(s)
	1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea (CHEBI:96442) is a ureas (CHEBI:47857)

Manual Xrefs	Databases
LSM-7821	LINCS