(2S)-2-[(4R,5R)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-[2-(2-pyridinyl)ethynyl]-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

Properties Image MNX_ID MNXM170971 reference chebi:95619 formula C23H29N3O4S global charge 0 mol weight 443.569 InChIKey OBRGIGMGBKKHMR-FGSXEWAUSA-N InChI InChI=1S/C23H29N3O4S/c1-17-14-26(18(2)16-27)31(28,29)23-11-9-19(8-10-20-7-5-6-12-24-20)13-21(23)30-22(17)15-25(3)4/h5-7,9,11-13,17-18,22,27H,14-16H2,1-4H3/t17-,18+,22+/m1/s1 SMILES C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)C2=C(C=C(C#CC3=CC=CC=N3)C=C2)O[C@H]1CN(C)C MNX internals InChI (mnx) InChI=1/C23H29N3O4S/c1-17-14-26(18(2)16-27)31(28,29)23-11-9-19(8-10-20-7-5-6-12-24-20)13-21(23)30-22(17)15-25(3)4/h5-7,9,11-13,17-18,22,27H,14-16H2,1-4H3/t17-,18+,22+/m1/s1 SMILES (mnx) [CH3:1][C@@H:17]1[CH2:14][N:26]([C@@H:18]([CH3:2])[CH2:16][OH:27])[S:31](=[O:28])(=[O:29])[C:23]2=[C:21]([CH:13]=[C:19]([C:8]#[C:10][C:20]3=[CH:7][CH:5]=[CH:6][CH:12]=[N:24]3)[CH:9]=[CH:11]2)[O:30][C@H:22]1[CH2:15][N:25]([CH3:3])[CH3:4]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0