3'-p-Hydroxypaclitaxel

Properties Image MNX_ID MNXM150754 reference hmdb:HMDB0060753 formula C47H51NO15 global charge 0 mol weight 869.917 InChIKey XKSMHFPSILYEIA-MZXODVADSA-N InChI InChI=1S/C47H51NO15/c1-24-31(61-43(57)36(53)35(27-17-19-30(51)20-18-27)48-41(55)28-13-9-7-10-14-28)22-47(58)40(62-42(56)29-15-11-8-12-16-29)38-45(6,32(52)21-33-46(38,23-59-33)63-26(3)50)39(54)37(60-25(2)49)34(24)44(47,4)5/h7-20,31-33,35-38,40,51-53,58H,21-23H2,1-6H3,(H,48,55)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/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](N=C(O)C4=CC=CC=C4)C4=CC=C(O)C=C4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O MNX internals InChI (mnx) InChI=1/C47H51NO15/c1-24-31(61-43(57)36(53)35(27-17-19-30(51)20-18-27)48-41(55)28-13-9-7-10-14-28)22-47(58)40(62-42(56)29-15-11-8-12-16-29)38-45(6,32(52)21-33-46(38,23-59-33)63-26(3)50)39(54)37(60-25(2)49)34(24)44(47,4)5/h7-20,31-33,35-38,40,51-53,58H,21-23H2,1-6H3,(H,48,55)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1 SMILES (mnx) [CH3:1][C:24]1=[C:34]2[C@@H:37]([O:60][C:25]([CH3:2])=[O:49])[C:39](=[O:54])[C@:45]3([CH3:6])[C@@H:32]([OH:52])[CH2:21][C@@H:33]4[C@@:46]([O:63][C:26]([CH3:3])=[O:50])([CH2:23][O:59]4)[C@H:38]3[C@H:40]([O:62][C:42]([C:29]3=[CH:15][CH:11]=[CH:8][CH:12]=[CH:16]3)=[O:56])[C@:47]([OH:58])([CH2:22][C@@H:31]1[O:61][C:43]([C@@H:36]([C@H:35]([C:27]1=[CH:18][CH:20]=[C:30]([OH:51])[CH:19]=[CH:17]1)[N:48]=[C:41]([C:28]1=[CH:13][CH:9]=[CH:7][CH:10]=[CH:14]1)[OH:55])[OH:53])=[O:57])[C:44]2([CH3:4])[CH3:5]

Parent-child relations graph

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