(S)-bitolterol mesylate

Properties Image MNX_ID MNXM149727 reference chebi:59191 formula C29H35NO8S global charge 0 mol weight 557.665 InChIKey HODFCFXCOMKRCG-GNAFDRTKSA-N InChI InChI=1S/C28H31NO5.CH4O3S/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21;1-5(2,3)4/h6-16,23,29-30H,17H2,1-5H3;1H3,(H,2,3,4)/t23-;/m1./s1 SMILES CC1=CC=C(C(=O)OC2=CC=C([C@H](O)C[NH2+]C(C)(C)C)C=C2OC(=O)C2=CC=C(C)C=C2)C=C1.CS(=O)(=O)[O-] MNX internals InChI (mnx) InChI=1/C28H31NO5.CH4O3S/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21;1-5(2,3)4/h6-16,23,29-30H,17H2,1-5H3;1H3,(H,2,3,4)/t23-;/m1./s1 SMILES (mnx) [CH3:1][C:18]1=[CH:7][CH:11]=[C:20]([C:26](=[O:31])[O:33][C:24]2=[C:25]([O:34][C:27]([C:21]3=[CH:13][CH:9]=[C:19]([CH3:2])[CH:8]=[CH:12]3)=[O:32])[CH:16]=[C:22]([C@@H:23]([CH2:17][NH:29][C:28]([CH3:3])([CH3:4])[CH3:5])[OH:30])[CH:14]=[CH:15]2)[CH:10]=[CH:6]1.[CH3:35][S:39]([OH:36])(=[O:37])=[O:38]

Parent-child relations graph

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