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

Properties Image MNX_ID MNXM170199 reference chebi:110042 formula C21H32N2O4S global charge 0 mol weight 408.564 InChIKey WPCNIHGKOXVEOP-MBOZVWFJSA-N InChI InChI=1S/C21H32N2O4S/c1-15(2)7-8-18-9-10-21-19(11-18)27-20(13-22(5)6)16(3)12-23(17(4)14-24)28(21,25)26/h9-11,15-17,20,24H,12-14H2,1-6H3/t16-,17-,20-/m1/s1 SMILES CC(C)C#CC1=CC2=C(C=C1)S(=O)(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C)O2 MNX internals InChI (mnx) InChI=1/C21H32N2O4S/c1-15(2)7-8-18-9-10-21-19(11-18)27-20(13-22(5)6)16(3)12-23(17(4)14-24)28(21,25)26/h9-11,15-17,20,24H,12-14H2,1-6H3/t16-,17-,20-/m1/s1 SMILES (mnx) [CH3:1][CH:15]([CH3:2])[C:7]#[C:8][C:18]1=[CH:11][C:19]2=[C:21]([CH:10]=[CH:9]1)[S:28](=[O:25])(=[O:26])[N:23]([C@H:17]([CH3:4])[CH2:14][OH:24])[CH2:12][C@@H:16]([CH3:3])[C@@H:20]([CH2:13][N:22]([CH3:5])[CH3:6])[O:27]2

Parent-child relations graph

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