Idremcinal (USAN/INN)

Properties Image MNX_ID MNXM57108 reference keggD:D04497 formula C39H69NO12 global charge 0 mol weight 743.976 InChIKey FPBKIOZMKHHNLL-CBUZSSJJSA-N InChI InChI=1S/C39H69NO12/c1-15-27-39(12,45)32(42)22(6)30-20(4)17-38(11,52-30)34(51-36-29(41)26(16-21(5)47-36)40(13)19(2)3)23(7)31(24(8)35(44)49-27)50-28-18-37(10,46-14)33(43)25(9)48-28/h19,21-29,31-34,36,41-43,45H,15-18H2,1-14H3/t21-,22+,23+,24-,25+,26+,27-,28+,29-,31+,32-,33+,34-,36+,37-,38-,39-/m1/s1 SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O MNX internals InChI (mnx) InChI=1/C39H69NO12/c1-15-27-39(12,45)32(42)22(6)30-20(4)17-38(11,52-30)34(51-36-29(41)26(16-21(5)47-36)40(13)19(2)3)23(7)31(24(8)35(44)49-27)50-28-18-37(10,46-14)33(43)25(9)48-28/h19,21-29,31-34,36,41-43,45H,15-18H2,1-14H3/t21-,22+,23+,24-,25+,26+,27-,28+,29-,31+,32-,33+,34-,36+,37-,38-,39-/m1/s1 SMILES (mnx) [CH3:1][CH2:15][C@@H:27]1[C@@:39]([CH3:12])([OH:45])[C@H:32]([OH:42])[C@@H:22]([CH3:6])[C:30]2=[C:20]([CH3:4])[CH2:17][C@:38]([CH3:11])([C@H:34]([O:51][C@H:36]3[C@H:29]([OH:41])[C@@H:26]([N:40]([CH3:13])[CH:19]([CH3:2])[CH3:3])[CH2:16][C@@H:21]([CH3:5])[O:47]3)[C@@H:23]([CH3:7])[C@H:31]([O:50][C@H:28]3[CH2:18][C@@:37]([CH3:10])([O:46][CH3:14])[C@@H:33]([OH:43])[C@H:25]([CH3:9])[O:48]3)[C@@H:24]([CH3:8])[C:35](=[O:44])[O:49]1)[O:52]2

Parent-child relations graph

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