CHEBI:96358 - 1-[[(4S,5R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 1-[[(4S,5R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea
ChEBI ID CHEBI:96358
Stars This entity has been manually annotated by a third party.
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Formula C30H39N3O7S
Net Charge 0
Average Mass 585.714
Monoisotopic Mass 585.25087
InChI InChI=1S/C30H39N3O7S/c1-21-18-33(22(2)20-34)41(37,38)28-11-10-23(12-15-30(36)13-5-6-14-30)16-26(28)40-27(21)19-32(3)29(35)31-24-8-7-9-25(17-24)39-4/h7-11,16-17,21-22,27,34,36H,5-6,13-14,18-20H2,1-4H3,(H,31,35)/t21-,22+,27-/m0/s1
InChIKey UFPGTWMRZCUHBI-XXAUWVGASA-N
SMILES C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3(CCCC3)O)O[C@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)[C@H](C)CO
ChEBI Ontology
Outgoing 1-[[(4S,5R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea (CHEBI:96358) is a ureas (CHEBI:47857)
Manual Xref Database
LSM-7737 LINCS
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