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

Properties Image MNX_ID MNXM171024 reference chebi:106207 formula C27H34N2O7S global charge 0 mol weight 530.643 InChIKey RYIFWOIJOZENBD-BVFVYWQFSA-N InChI InChI=1S/C27H34N2O7S/c1-19-14-29(20(2)17-30)37(31,32)27-10-8-21(6-5-11-33-4)12-25(27)36-26(19)16-28(3)15-22-7-9-23-24(13-22)35-18-34-23/h7-10,12-13,19-20,26,30H,11,14-18H2,1-4H3/t19-,20+,26-/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=CC3=C(C=C1)OCO3)O2 MNX internals InChI (mnx) InChI=1/C27H34N2O7S/c1-19-14-29(20(2)17-30)37(31,32)27-10-8-21(6-5-11-33-4)12-25(27)36-26(19)16-28(3)15-22-7-9-23-24(13-22)35-18-34-23/h7-10,12-13,19-20,26,30H,11,14-18H2,1-4H3/t19-,20+,26-/m1/s1 SMILES (mnx) [CH3:1][C@@H:19]1[CH2:14][N:29]([C@@H:20]([CH3:2])[CH2:17][OH:30])[S:37](=[O:31])(=[O:32])[C:27]2=[C:25]([CH:12]=[C:21]([C:6]#[C:5][CH2:11][O:33][CH3:4])[CH:8]=[CH:10]2)[O:36][C@@H:26]1[CH2:16][N:28]([CH3:3])[CH2:15][C:22]1=[CH:13][C:24]2=[C:23]([CH:9]=[CH:7]1)[O:34][CH2:18][O:35]2

Parent-child relations graph

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