CHEBI:127465 - (2S)-2-[(4S,5S)-5-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

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ChEBI Name (2S)-2-[(4S,5S)-5-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
ChEBI ID CHEBI:127465
Stars This entity has been manually annotated by a third party.
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Formula C21H33N3O4S
Net Charge 0
Average Mass 423.571
Monoisotopic Mass 423.21918
InChI InChI=1S/C21H33N3O4S/c1-16-13-24(17(2)15-25)29(26,27)21-10-9-18(8-7-11-22(3)4)12-19(21)28-20(16)14-23(5)6/h9-10,12,16-17,20,25H,11,13-15H2,1-6H3/t16-,17-,20+/m0/s1
InChIKey YCYACOZPZQWYBB-ABSDTBQOSA-N
SMILES C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@@H]1CN(C)C)[C@@H](C)CO
ChEBI Ontology
Outgoing (2S)-2-[(4S,5S)-5-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:127465) is a aromatic ether (CHEBI:35618)
Manual Xref Database
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