(2S)-2,3-dihydroxy-N-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-methyloxan-4-yl]propanamide
PubChem CID: 163071077
Connections displayed (default: 10).
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| Topological Polar Surface Area | 139.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 274.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-2,3-dihydroxy-N-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-methyloxan-4-yl]propanamide |
| Prediction Hob | 0.0 |
| Xlogp | -2.8 |
| Molecular Formula | C9H17NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DAHLWXCUVNKHRK-AURGMRLQSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -0.181 |
| Rotatable Bond Count | 3.0 |
| Logd | -1.861 |
| Compound Name | (2S)-2,3-dihydroxy-N-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-methyloxan-4-yl]propanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 251.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 251.101 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 251.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.728143 |
| Inchi | InChI=1S/C9H17NO7/c1-3-6(13)5(7(14)9(16)17-3)10-8(15)4(12)2-11/h3-7,9,11-14,16H,2H2,1H3,(H,10,15)/t3-,4+,5+,6-,7-,9+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)NC(=O)[C@H](CO)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Berberis Actinacantha (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Inula Hupehensis (Plant) Rel Props:Source_db:cmaup_ingredients