CHEBI:96705 - 1-[[(4S,5S)-8-(3-hydroxy-3-methylbut-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea

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ChEBI Name 1-[[(4S,5S)-8-(3-hydroxy-3-methylbut-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea
ChEBI ID CHEBI:96705
Stars This entity has been manually annotated by a third party.
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Formula C24H37N3O6S
Net Charge 0
Average Mass 495.634
Monoisotopic Mass 495.24031
InChI InChI=1S/C24H37N3O6S/c1-7-12-25-23(29)26(6)15-21-17(2)14-27(18(3)16-28)34(31,32)22-9-8-19(13-20(22)33-21)10-11-24(4,5)30/h8-9,13,17-18,21,28,30H,7,12,14-16H2,1-6H3,(H,25,29)/t17-,18-,21+/m0/s1
InChIKey JAWXPOQCFIAERV-BBTUJRGHSA-N
SMILES CCCNC(=O)N(C)C[C@@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CC(C)(C)O)[C@@H](C)CO)C
ChEBI Ontology
Outgoing 1-[[(4S,5S)-8-(3-hydroxy-3-methylbut-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea (CHEBI:96705) is a aromatic ether (CHEBI:35618)
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