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

Properties Image MNX_ID MNXM171053 reference chebi:127756 formula C27H37N3O4S global charge 0 mol weight 499.677 InChIKey JYSCHNUNWNBHFC-TVZXLZGTSA-N InChI InChI=1S/C27H37N3O4S/c1-21-17-30(22(2)20-31)35(32,33)27-14-13-23(12-9-15-28(3)4)16-25(27)34-26(21)19-29(5)18-24-10-7-6-8-11-24/h6-8,10-11,13-14,16,21-22,26,31H,15,17-20H2,1-5H3/t21-,22+,26-/m1/s1 SMILES C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)C2=C(C=C(C#CCN(C)C)C=C2)O[C@@H]1CN(C)CC1=CC=CC=C1 MNX internals InChI (mnx) InChI=1/C27H37N3O4S/c1-21-17-30(22(2)20-31)35(32,33)27-14-13-23(12-9-15-28(3)4)16-25(27)34-26(21)19-29(5)18-24-10-7-6-8-11-24/h6-8,10-11,13-14,16,21-22,26,31H,15,17-20H2,1-5H3/t21-,22+,26-/m1/s1 SMILES (mnx) [CH3:1][C@@H:21]1[CH2:17][N:30]([C@@H:22]([CH3:2])[CH2:20][OH:31])[S:35](=[O:32])(=[O:33])[C:27]2=[C:25]([CH:16]=[C:23]([C:12]#[C:9][CH2:15][N:28]([CH3:3])[CH3:4])[CH:13]=[CH:14]2)[O:34][C@@H:26]1[CH2:19][N:29]([CH3:5])[CH2:18][C:24]1=[CH:10][CH:7]=[CH:6][CH:8]=[CH:11]1

Parent-child relations graph

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