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

Properties Image MNX_ID MNXM170222 reference chebi:95884 formula C25H33N3O5S global charge 0 mol weight 487.622 InChIKey XQGYHBQFJUCHTM-YOSAUDMPSA-N InChI InChI=1S/C25H33N3O5S/c1-19-15-28(20(2)18-29)34(30,31)25-11-10-21(8-7-13-32-4)14-23(25)33-24(19)17-27(3)16-22-9-5-6-12-26-22/h5-6,9-12,14,19-20,24,29H,13,15-18H2,1-4H3/t19-,20-,24-/m1/s1 SMILES COCC#CC1=CC2=C(C=C1)S(=O)(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)CC1=CC=CC=N1)O2 MNX internals InChI (mnx) InChI=1/C25H33N3O5S/c1-19-15-28(20(2)18-29)34(30,31)25-11-10-21(8-7-13-32-4)14-23(25)33-24(19)17-27(3)16-22-9-5-6-12-26-22/h5-6,9-12,14,19-20,24,29H,13,15-18H2,1-4H3/t19-,20-,24-/m1/s1 SMILES (mnx) [CH3:1][C@@H:19]1[CH2:15][N:28]([C@H:20]([CH3:2])[CH2:18][OH:29])[S:34](=[O:30])(=[O:31])[C:25]2=[C:23]([CH:14]=[C:21]([C:8]#[C:7][CH2:13][O:32][CH3:4])[CH:10]=[CH:11]2)[O:33][C@@H:24]1[CH2:17][N:27]([CH3:3])[CH2:16][C:22]1=[CH:9][CH:5]=[CH:6][CH:12]=[N:26]1

Parent-child relations graph

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