| Properties | Image |
|---|
| MNX_ID | MNXM152840 |
 |
| reference | chebi:82651 |
| formula | C39H67N5O19S |
| global charge | 0 |
| mol weight | 942.048 |
| InChIKey | ZZSHUMJRIIAQJB-XNWSPWSJSA-N |
| InChI | InChI=1S/C39H67N5O19S/c1-18(48)42-27-30(53)34(62-38-33(56)35(29(52)21(15-46)60-38)63-37-32(55)31(54)28(51)20(14-45)59-37)22(16-47)61-36(27)58-13-7-12-41-24(49)9-3-2-6-11-40-25(50)10-5-4-8-23-26-19(17-64-23)43-39(57)44-26/h19-23,26-38,45-47,51-56H,2-17H2,1H3,(H,40,50)(H,41,49)(H,42,48)(H2,43,44,57)/t19-,20+,21+,22+,23-,26-,27+,28-,29-,30+,31-,32+,33+,34+,35-,36?,37+,38-/m0/s1 |
| SMILES | CC(=O)N[C@H]1C(OCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C39H67N5O19S/c1-18(48)42-27-30(53)34(62-38-33(56)35(29(52)21(15-46)60-38)63-37-32(55)31(54)28(51)20(14-45)59-37)22(16-47)61-36(27)58-13-7-12-41-24(49)9-3-2-6-11-40-25(50)10-5-4-8-23-26-19(17-64-23)43-39(57)44-26/h19-23,26-38,45-47,51-56H,2-17H2,1H3,(H,40,50)(H,41,49)(H,42,48)(H2,43,44,57)/t19-,20+,21+,22+,23-,26-,27+,28-,29-,30+,31-,32+,33+,34+,35-,36?,37+,38-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:18](=[N:42][C@@H:27]1[C@@H:30]([OH:53])[C@H:34]([O:62][C@H:38]2[C@H:33]([OH:56])[C@@H:35]([O:63][C@@H:37]3[C@H:32]([OH:55])[C@@H:31]([OH:54])[C@@H:28]([OH:51])[C@@H:20]([CH2:14][OH:45])[O:59]3)[C@@H:29]([OH:52])[C@@H:21]([CH2:15][OH:46])[O:60]2)[C@@H:22]([CH2:16][OH:47])[O:61][CH:36]1[O:58][CH2:13][CH2:7][CH2:12][N:41]=[C:24]([CH2:9][CH2:3][CH2:2][CH2:6][CH2:11][N:40]=[C:25]([CH2:10][CH2:5][CH2:4][CH2:8][C@H:23]1[C@@H:26]2[C@H:19]([CH2:17][S:64]1)[N:43]=[C:39]([OH:57])[NH:44]2)[OH:50])[OH:49])[OH:48] |
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