3'-N-debenzoyltaxol

Properties Image MNX_ID MNXM3067 reference chebi:63863 formula C40H48NO13 global charge 1 mol weight 750.818 InChIKey DLACRDONFBNRSP-KWIOUIIFSA-O InChI InChI=1S/C40H47NO13/c1-20-25(52-36(48)30(45)29(41)23-13-9-7-10-14-23)18-40(49)34(53-35(47)24-15-11-8-12-16-24)32-38(6,26(44)17-27-39(32,19-50-27)54-22(3)43)33(46)31(51-21(2)42)28(20)37(40,4)5/h7-16,25-27,29-32,34,44-45,49H,17-19,41H2,1-6H3/p+1/t25-,26-,27+,29-,30+,31+,32-,34-,38+,39-,40+/m0/s1 SMILES CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H]([NH3+])C4=CC=CC=C4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O MNX internals InChI (mnx) InChI=1/C40H47NO13/c1-20-25(52-36(48)30(45)29(41)23-13-9-7-10-14-23)18-40(49)34(53-35(47)24-15-11-8-12-16-24)32-38(6,26(44)17-27-39(32,19-50-27)54-22(3)43)33(46)31(51-21(2)42)28(20)37(40,4)5/h7-16,25-27,29-32,34,44-45,49H,17-19,41H2,1-6H3/t25-,26-,27+,29-,30+,31+,32-,34-,38+,39-,40+/m0/s1 SMILES (mnx) [CH3:1][C:20]1=[C:28]2[C@@H:31]([O:51][C:21]([CH3:2])=[O:42])[C:33](=[O:46])[C@:38]3([CH3:6])[C@@H:26]([OH:44])[CH2:17][C@@H:27]4[C@@:39]([O:54][C:22]([CH3:3])=[O:43])([CH2:19][O:50]4)[C@H:32]3[C@H:34]([O:53][C:35]([C:24]3=[CH:15][CH:11]=[CH:8][CH:12]=[CH:16]3)=[O:47])[C@:40]([OH:49])([CH2:18][C@@H:25]1[O:52][C:36]([C@@H:30]([C@H:29]([C:23]1=[CH:13][CH:9]=[CH:7][CH:10]=[CH:14]1)[NH2:41])[OH:45])=[O:48])[C:37]2([CH3:4])[CH3:5]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 9 in models (compartimentalized) 0