alpha-d-Gluco-pyranosyl hexadecanoate
PubChem CID: 21668940
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| Compound Synonyms | SCHEMBL2198649, alpha-d-gluco-pyranosyl hexadecanoate |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C22H42O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FPAQFGDNJSALCJ-MIUGBVLSSA-N |
| Fcsp3 | 0.9545454545454546 |
| Logs | -3.69 |
| Rotatable Bond Count | 17.0 |
| Logd | 3.176 |
| Compound Name | alpha-d-Gluco-pyranosyl hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 418.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.658440199999999 |
| Inchi | InChI=1S/C22H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)29-22-21(27)20(26)19(25)17(16-23)28-22/h17,19-23,25-27H,2-16H2,1H3/t17-,19-,20+,21-,22-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients