| Properties | Image |
|---|
| MNX_ID | MNXM160848 |
 |
| reference | keggD:D08479 |
| formula | C43H59N4NaO12 |
| global charge | 0 |
| mol weight | 846.951 |
| InChIKey | LTMCIYLAXIUKMD-OIXVRUHCSA-N |
| InChI | InChI=1S/C43H58N4O12.Na.H/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49;;/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55);;/b12-11+,19-14+,22-13-,44-20+;;/t21-,23+,24+,25+,29-,34-,35+,39+,43-;;/m0../s1 |
| SMILES | CO[C@H]1/C=C/O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(/C=N/N1CCN(C)CC1)=C(O)C4=C3C2=O.[NaH] |
MNX internals
| InChI (mnx) | InChI=1/C43H58N4O12.Na.H/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49;;/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55);;/b12-11+,19-14+,22-13-,44-20+;;/t21-,23+,24+,25+,29-,34-,35+,39+,43-;;/m0../s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:21]1/[CH:12]=[CH:11]/[CH:13]=[C:22]([CH3:2])\[C:42]([OH:55])=[N:45]/[C:33]2=[C:38]([OH:53])[C:31]3=[C:36]([OH:51])[C:26]([CH3:6])=[C:40]4[C:32](=[C:30]3[C:37]([OH:52])=[C:28]2/[CH:20]=[N:44]/[N:47]2[CH2:17][CH2:15][N:46]([CH3:9])[CH2:16][CH2:18]2)[C:41](=[O:54])[C@@:43]([CH3:8])([O:57]/[CH:19]=[CH:14]/[C@H:29]([O:56][CH3:10])[C@@H:23]([CH3:3])[C@@H:39]([O:58][C:27]([CH3:7])=[O:48])[C@H:25]([CH3:5])[C@H:35]([OH:50])[C@H:24]([CH3:4])[C@H:34]1[OH:49])[O:59]4.[H].[Na:60] |
|