| Properties | Image |
|---|
| MNX_ID | MNXM103260 |
 |
| reference | chebi:65513 |
| formula | C45H68N2O16 |
| global charge | 0 |
| mol weight | 893.037 |
| InChIKey | SAZHWKBRJJLWKC-YFSQLXLCSA-N |
| InChI | InChI=1S/C45H68N2O16/c1-20-12-13-30-44(6,25(20)17-26(58-8)31(46)39(55)56)15-14-29-43(4,5)38(54)27(18-45(29,30)7)60-42-35(53)37(36(21(2)59-42)62-40(57)23-10-9-11-24(50)16-23)63-41-32(47-22(3)49)34(52)33(51)28(19-48)61-41/h9-12,16,21,25-38,41-42,48,50-54H,13-15,17-19,46H2,1-8H3,(H,47,49)(H,55,56)/t21-,25+,26-,27-,28+,29+,30-,31-,32+,33+,34+,35+,36-,37-,38+,41-,42-,44-,45+/m0/s1 |
| SMILES | CO[C@@H](C[C@@H]1C(C)=CC[C@@H]2[C@]3(C)C[C@H](O[C@@H]4O[C@@H](C)[C@H](OC(=O)C5=CC(O)=CC=C5)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@@H](O)C(C)(C)[C@H]3CC[C@]21C)[C@H](N)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C45H68N2O16/c1-20-12-13-30-44(6,25(20)17-26(58-8)31(46)39(55)56)15-14-29-43(4,5)38(54)27(18-45(29,30)7)60-42-35(53)37(36(21(2)59-42)62-40(57)23-10-9-11-24(50)16-23)63-41-32(47-22(3)49)34(52)33(51)28(19-48)61-41/h9-12,16,21,25-38,41-42,48,50-54H,13-15,17-19,46H2,1-8H3,(H,47,49)(H,55,56)/t21-,25+,26-,27-,28+,29+,30-,31-,32+,33+,34+,35+,36-,37-,38+,41-,42-,44-,45+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:20]1=[CH:12][CH2:13][C@H:30]2[C@@:44]([CH3:6])([CH2:15][CH2:14][C@@H:29]3[C:43]([CH3:4])([CH3:5])[C@H:38]([OH:54])[C@@H:27]([O:60][C@H:42]4[C@H:35]([OH:53])[C@H:37]([O:63][C@H:41]5[C@H:32]([N:47]=[C:22]([CH3:3])[OH:49])[C@@H:34]([OH:52])[C@H:33]([OH:51])[C@@H:28]([CH2:19][OH:48])[O:61]5)[C@@H:36]([O:62][C:40]([C:23]5=[CH:16][C:24]([OH:50])=[CH:11][CH:9]=[CH:10]5)=[O:57])[C@H:21]([CH3:2])[O:59]4)[CH2:18][C@:45]32[CH3:7])[C@@H:25]1[CH2:17][C@@H:26]([C@@H:31]([C:39](=[O:55])[OH:56])[NH2:46])[O:58][CH3:8] |
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