Quinagolide hydrochloride (BAN)

Properties Image MNX_ID MNXM160733 reference keggD:D08457 formula C20H34ClN3O3S global charge 0 mol weight 432.03 InChIKey DVLKVIJLALMCBQ-MSSRUXLCSA-N InChI InChI=1S/C20H33N3O3S.ClH/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24;/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3;1H/t16-,17+,19-;/m1./s1 SMILES CCCN1C[C@@H](NS(=O)(=O)N(CC)CC)C[C@@H]2CC3=C(O)C=CC=C3C[C@H]21.Cl MNX internals InChI (mnx) InChI=1/C20H33N3O3S.ClH/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24;/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3;1H/t16-,17+,19-;/m1./s1 SMILES (mnx) [CH3:1][CH2:4][CH2:10][N:22]1[CH2:14][C@@H:17]([NH:21][S:27]([N:23]([CH2:5][CH3:2])[CH2:6][CH3:3])(=[O:25])=[O:26])[CH2:11][C@@H:16]2[CH2:12][C:18]3=[C:15]([CH:8]=[CH:7][CH:9]=[C:20]3[OH:24])[CH2:13][C@H:19]21.[ClH:28]

Parent-child relations graph

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