Hydroxy Ritonavir

Properties Image MNX_ID MNXM156626 reference chebi:172813 formula C37H48N6O6S2 global charge 0 mol weight 736.961 InChIKey CLEDZMPJHBBTNZ-QJANCWQKSA-N InChI InChI=1S/C37H48N6O6S2/c1-24(2)32(42-35(46)43(5)20-28-22-50-34(40-28)37(3,4)48)33(45)39-27(16-25-12-8-6-9-13-25)18-31(44)30(17-26-14-10-7-11-15-26)41-36(47)49-21-29-19-38-23-51-29/h6-15,19,22-24,27,30-32,44,48H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t27-,30-,31-,32-/m0/s1 SMILES CC(C)[C@H](NC(=O)N(C)CC1=CSC(C(C)(C)O)=N1)C(=O)N[C@@H](CC1=CC=CC=C1)C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1 MNX internals InChI (mnx) InChI=1/C37H48N6O6S2/c1-24(2)32(42-35(46)43(5)20-28-22-50-34(40-28)37(3,4)48)33(45)39-27(16-25-12-8-6-9-13-25)18-31(44)30(17-26-14-10-7-11-15-26)41-36(47)49-21-29-19-38-23-51-29/h6-15,19,22-24,27,30-32,44,48H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t27-,30-,31-,32-/m0/s1 SMILES (mnx) [CH3:1][CH:24]([CH3:2])[C@@H:32]([C:33](=[N:39][C@@H:27]([CH2:16][C:25]1=[CH:12][CH:8]=[CH:6][CH:9]=[CH:13]1)[CH2:18][C@@H:31]([C@H:30]([CH2:17][C:26]1=[CH:14][CH:10]=[CH:7][CH:11]=[CH:15]1)[N:41]=[C:36]([OH:47])[O:49][CH2:21][C:29]1=[CH:19][N:38]=[CH:23][S:51]1)[OH:44])[OH:45])[N:42]=[C:35]([N:43]([CH3:5])[CH2:20][C:28]1=[CH:22][S:50][C:34]([C:37]([CH3:3])([CH3:4])[OH:48])=[N:40]1)[OH:46]

Parent-child relations graph

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