HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 178976216Generated: October 31, 2026
[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-(2-methylpropanoyloxy)-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2R)-2-methylbutanoate
https://huagongshe.com/en/chemical/178976216
Identifiers & Physical Properties
| Molecular formula | C64H100O25 |
|---|
| Average molar mass | 1,269.5 g/mol |
|---|
| Monoisotopic mass | 1,268.6553687 g/mol |
|---|
| SMILES | CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@H](O[C@H]3[C@H](O1)O[C@H](C)[C@H](O)[C@@H]3O)O[C@@H](C)[C@H](O[C@@H]1O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@H]3OC(=O)/C=C/c3ccccc3)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]1OC(=O)[C@H](C)CC)[C@H]2O |
|---|
| InChIKey | UQBJFZAVJBNKFD-ZUPZSNDVSA-N |
|---|
Chemical & Physical Properties
| XLogP | 6.8 |
|---|
| Topological polar surface area | 339 |
|---|
| Hydrogen bond donors | 7 |
|---|
| Hydrogen bond acceptors | 25 |
|---|
| Rotatable bonds | 21 |
|---|
| Heavy atoms | 89 |
|---|
| Formal charge | 0 |
|---|
| Complexity | 2,200 |
|---|
![[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-(2-methylpropanoyloxy)-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2R)-2-methylbutanoate molecular structure](/img/chemical/178976216.png)