ent-diltiazem hydrochloride

Properties Image MNX_ID MNXM155730 reference chebi:82817 formula C22H27ClN2O4S global charge 0 mol weight 450.988 InChIKey HDRXZJPWHTXQRI-JUDYQFGCSA-N InChI InChI=1S/C22H26N2O4S.ClH/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3;/h5-12,20-21H,13-14H2,1-4H3;1H/t20-,21+;/m0./s1 SMILES COC1=CC=C([C@H]2SC3=CC=CC=C3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)C=C1.Cl MNX internals InChI (mnx) InChI=1/C22H26N2O4S.ClH/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3;/h5-12,20-21H,13-14H2,1-4H3;1H/t20-,21+;/m0./s1 SMILES (mnx) [CH3:1][C:15](=[O:25])[O:28][C@H:20]1[C@@H:21]([C:16]2=[CH:10][CH:12]=[C:17]([O:27][CH3:4])[CH:11]=[CH:9]2)[S:29][C:19]2=[CH:8][CH:6]=[CH:5][CH:7]=[C:18]2[N:24]([CH2:14][CH2:13][N:23]([CH3:2])[CH3:3])[C:22]1=[O:26].[ClH:30]

Parent-child relations graph

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