docetaxel anhydrous

Properties Image MNX_ID MNXM51427 reference chebi:4672 formula C43H53NO14 global charge 0 mol weight 807.89 InChIKey ZDZOTLJHXYCWBA-VCVYQWHSSA-N InChI InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1 SMILES CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C4=CC=CC=C4)C[C@@](O)([C@@H](OC(=O)C4=CC=CC=C4)[C@H]21)C3(C)C MNX internals InChI (mnx) InChI=1/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1 SMILES (mnx) [CH3:1][C:22]1=[C:29]2[C@@H:31]([OH:47])[C:34](=[O:49])[C@:41]3([CH3:8])[C@@H:27]([OH:46])[CH2:19][C@@H:28]4[C@@:42]([O:57][C:23]([CH3:2])=[O:45])([CH2:21][O:54]4)[C@H:33]3[C@H:35]([O:56][C:36]([C:25]3=[CH:17][CH:13]=[CH:10][CH:14]=[CH:18]3)=[O:50])[C@:43]([OH:53])([CH2:20][C@@H:26]1[O:55][C:37]([C@@H:32]([C@H:30]([C:24]1=[CH:15][CH:11]=[CH:9][CH:12]=[CH:16]1)[N:44]=[C:38]([OH:52])[O:58][C:39]([CH3:3])([CH3:4])[CH3:5])[OH:48])=[O:51])[C:40]2([CH3:6])[CH3:7]

Parent-child relations graph

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