| Properties | Image |
|---|
| MNX_ID | MNXM39928 |
 |
| reference | chebi:62366 |
| formula | C39H66N12O10 |
| global charge | 0 |
| mol weight | 863.031 |
| InChIKey | QEKRSNWQHABWQX-ODKJCKIQSA-N |
| InChI | InChI=1S/C39H66N12O10/c1-21(2)18-27(32(40)55)48-36(59)29(20-52)49-37(60)30-13-9-17-50-31(54)15-14-26(38(61)51(30)50)47-33(56)22(3)44-34(57)25(12-8-16-43-39(41)42)46-35(58)28(45-23(4)53)19-24-10-6-5-7-11-24/h21-22,24-30,52H,5-20H2,1-4H3,(H2,40,55)(H,44,57)(H,45,53)(H,46,58)(H,47,56)(H,48,59)(H,49,60)(H4,41,42,43)/t22-,25-,26-,27-,28-,29-,30-/m0/s1 |
| SMILES | CC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O)N2C1=O |
MNX internals
| InChI (mnx) | InChI=1/C39H66N12O10/c1-21(2)18-27(32(40)55)48-36(59)29(20-52)49-37(60)30-13-9-17-50-31(54)15-14-26(38(61)51(30)50)47-33(56)22(3)44-34(57)25(12-8-16-43-39(41)42)46-35(58)28(45-23(4)53)19-24-10-6-5-7-11-24/h21-22,24-30,52H,5-20H2,1-4H3,(H2,40,55)(H,44,57)(H,45,53)(H,46,58)(H,47,56)(H,48,59)(H,49,60)(H4,41,42,43)/t22-,25-,26-,27-,28-,29-,30-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH:21]([CH3:2])[CH2:18][C@@H:27]([C:32](=[NH:40])[OH:55])[N:48]=[C:36]([C@H:29]([CH2:20][OH:52])[N:49]=[C:37]([C@@H:30]1[CH2:13][CH2:9][CH2:17][N:50]2[C:31](=[O:54])[CH2:15][CH2:14][C@H:26]([N:47]=[C:33]([C@H:22]([CH3:3])[N:44]=[C:34]([C@H:25]([CH2:12][CH2:8][CH2:16][NH:43][C:39](=[NH:41])[NH2:42])[N:46]=[C:35]([C@H:28]([CH2:19][CH:24]3[CH2:10][CH2:6][CH2:5][CH2:7][CH2:11]3)[N:45]=[C:23]([CH3:4])[OH:53])[OH:58])[OH:57])[OH:56])[C:38](=[O:61])[N:51]12)[OH:60])[OH:59] |
|