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

Properties Image MNX_ID MNXM340882 reference chebi:96626 formula C22H32N2O5S global charge 0 mol weight 436.574 InChIKey LZCYHHOYYPSMEH-ZWOKBUDYSA-N InChI InChI=1S/C22H32N2O5S/c1-16-14-24(17(2)15-25)30(27,28)21-7-6-18(8-11-22(26)9-4-5-10-22)12-19(21)29-20(16)13-23-3/h6-7,12,16-17,20,23,25-26H,4-5,9-10,13-15H2,1-3H3/t16-,17-,20-/m0/s1 SMILES CNC[C@@H]1OC2=C(C=CC(C#CC3(O)CCCC3)=C2)S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C MNX internals InChI (mnx) InChI=1/C22H32N2O5S/c1-16-14-24(17(2)15-25)30(27,28)21-7-6-18(8-11-22(26)9-4-5-10-22)12-19(21)29-20(16)13-23-3/h6-7,12,16-17,20,23,25-26H,4-5,9-10,13-15H2,1-3H3/t16-,17-,20-/m0/s1 SMILES (mnx) [CH3:1][C@H:16]1[CH2:14][N:24]([C@@H:17]([CH3:2])[CH2:15][OH:25])[S:30](=[O:27])(=[O:28])[C:21]2=[C:19]([CH:12]=[C:18]([C:8]#[C:11][C:22]3([OH:26])[CH2:9][CH2:4][CH2:5][CH2:10]3)[CH:6]=[CH:7]2)[O:29][C@H:20]1[CH2:13][NH:23][CH3:3]

Parent-child relations graph

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