N-Trifluoroacetyladriamycin

Properties Image MNX_ID MNXM1102068 reference hmdb:HMDB0061164 formula C29H28F3NO12 global charge 0 mol weight 639.532 InChIKey RQIOYWADAKTIJC-XUKKXQNXSA-N InChI InChI=1S/C29H28F3NO12/c1-10-22(36)13(33-27(41)29(30,31)32)6-17(44-10)45-15-8-28(42,16(35)9-34)7-12-19(15)26(40)21-20(24(12)38)23(37)11-4-3-5-14(43-2)18(11)25(21)39/h3-5,10,13,15,17,22,34,36,38,40,42H,6-9H2,1-2H3,(H,33,41)/t10-,13-,15-,17-,22+,28-/m0/s1 SMILES COC1=C2C(=O)C3=C(C(=O)C2=CC=C1)C(O)=C1C[C@@](O)(C(=O)CO)C[C@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1=C3O MNX internals InChI (mnx) InChI=1/C29H28F3NO12/c1-10-22(36)13(33-27(41)29(30,31)32)6-17(44-10)45-15-8-28(42,16(35)9-34)7-12-19(15)26(40)21-20(24(12)38)23(37)11-4-3-5-14(43-2)18(11)25(21)39/h3-5,10,13,15,17,22,34,36,38,40,42H,6-9H2,1-2H3,(H,33,41)/t10-,13-,15-,17-,22+,28-/m0/s1 SMILES (mnx) [CH3:1][C@H:10]1[C@@H:22]([OH:36])[C@@H:13]([N:33]=[C:27]([C:29]([F:30])([F:31])[F:32])[OH:41])[CH2:6][C@H:17]([O:45][C@H:15]2[CH2:8][C@@:28]([C:16]([CH2:9][OH:34])=[O:35])([OH:42])[CH2:7][C:12]3=[C:24]([OH:38])[C:20]4=[C:21]([C:25](=[O:39])[C:18]5=[C:11]([CH:4]=[CH:3][CH:5]=[C:14]5[O:43][CH3:2])[C:23]4=[O:37])[C:26]([OH:40])=[C:19]32)[O:44]1

Parent-child relations graph

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