| Properties | Image |
|---|
| MNX_ID | MNXM42187 |
 |
| reference | chebi:2747 |
| formula | C39H49NO21 |
| global charge | 0 |
| mol weight | 867.807 |
| InChIKey | GVPIOFYEBVTHHT-WAUBIPOJSA-N |
| InChI | InChI=1S/C39H49NO21/c40-12-21(18-4-2-1-3-5-18)59-39-35(52)31(48)28(45)24(61-39)16-56-37-33(50)29(46)22(14-54-37)58-25(42)11-8-17-6-9-19(10-7-17)57-38-34(51)30(47)27(44)23(60-38)15-55-36-32(49)26(43)20(41)13-53-36/h1-11,20-24,26-39,41,43-52H,13-16H2/b11-8+/t20-,21-,22-,23-,24-,26+,27-,28-,29+,30+,31+,32-,33-,34-,35-,36+,37+,38-,39-/m1/s1 |
| SMILES | N#C[C@@H](O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](OC(=O)/C=C/C3=CC=C(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C=C3)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=CC=C1 |
MNX internals
| InChI (mnx) | InChI=1/C39H49NO21/c40-12-21(18-4-2-1-3-5-18)59-39-35(52)31(48)28(45)24(61-39)16-56-37-33(50)29(46)22(14-54-37)58-25(42)11-8-17-6-9-19(10-7-17)57-38-34(51)30(47)27(44)23(60-38)15-55-36-32(49)26(43)20(41)13-53-36/h1-11,20-24,26-39,41,43-52H,13-16H2/b11-8+/t20-,21-,22-,23-,24-,26+,27-,28-,29+,30+,31+,32-,33-,34-,35-,36+,37+,38-,39-/m1/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:2][CH:4]=[C:18]([C@@H:21]([C:12]#[N:40])[O:59][C@H:39]2[C@H:35]([OH:52])[C@@H:31]([OH:48])[C@H:28]([OH:45])[C@@H:24]([CH2:16][O:56][C@H:37]3[C@H:33]([OH:50])[C@@H:29]([OH:46])[C@H:22]([O:58][C:25](/[CH:11]=[CH:8]/[C:17]4=[CH:7][CH:10]=[C:19]([O:57][C@H:38]5[C@H:34]([OH:51])[C@@H:30]([OH:47])[C@H:27]([OH:44])[C@@H:23]([CH2:15][O:55][C@H:36]6[C@H:32]([OH:49])[C@@H:26]([OH:43])[C@H:20]([OH:41])[CH2:13][O:53]6)[O:60]5)[CH:9]=[CH:6]4)=[O:42])[CH2:14][O:54]3)[O:61]2)[CH:5]=[CH:3]1 |
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