(2S)-3-methyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybut-3-enenitrile
PubChem CID: 6325837
Connections displayed (default: 10).
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| Topological Polar Surface Area | 182.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 565.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S)-3-methyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybut-3-enenitrile |
| Prediction Hob | 0.0 |
| Xlogp | -2.9 |
| Molecular Formula | C16H25NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BHUCUDQLYLLDIA-ZHKZIYSTSA-N |
| Fcsp3 | 0.8125 |
| Logs | -1.084 |
| Rotatable Bond Count | 6.0 |
| Logd | -1.617 |
| Compound Name | (2S)-3-methyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybut-3-enenitrile |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 391.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 391.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 391.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.05611260000000062 |
| Inchi | InChI=1S/C16H25NO10/c1-6(2)8(3-17)26-16-14(23)12(21)11(20)9(27-16)5-25-15-13(22)10(19)7(18)4-24-15/h7-16,18-23H,1,4-5H2,2H3/t7-,8+,9+,10-,11-,12-,13+,14+,15-,16+/m0/s1 |
| Smiles | CC(=C)[C@@H](C#N)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catha Edulis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pristimera Indica (Plant) Rel Props:Source_db:cmaup_ingredients