irinotecan hydrochloride hydrate

Properties Image MNX_ID MNXM126764 reference chebi:90881 formula C33H45ClN4O9 global charge 0 mol weight 677.195 InChIKey KLEAIHJJLUAXIQ-JDRGBKBRSA-N InChI InChI=1S/C33H38N4O6.ClH.3H2O/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;;;;/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1H;3*1H2/t33-;;;;/m0..../s1 SMILES CCC1=C2CN3C(=O)C4=C(C=C3C2=NC2=CC=C(OC(=O)N3CCC(N5CCCCC5)CC3)C=C21)[C@@](O)(CC)C(=O)OC4.Cl.O.O.O MNX internals InChI (mnx) InChI=1/C33H38N4O6.ClH.3H2O/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;;;;/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1H;3*1H2/t33-;;;;/m0..../s1 SMILES (mnx) [CH3:1][CH2:3][C:22]1=[C:24]2[CH2:18][N:37]3[C:28](=[CH:17][C:26]4=[C:25]([CH2:19][O:42][C:31](=[O:39])[C@@:33]4([CH2:4][CH3:2])[OH:41])[C:30]3=[O:38])[C:29]2=[N:34][C:27]2=[C:23]1[CH:16]=[C:21]([O:43][C:32]([N:36]1[CH2:14][CH2:10][CH:20]([N:35]3[CH2:12][CH2:6][CH2:5][CH2:7][CH2:13]3)[CH2:11][CH2:15]1)=[O:40])[CH:8]=[CH:9]2.[ClH:44].[OH2:45].[OH2:46].[OH2:47]

Parent-child relations graph

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