[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] hexadecanoate
PubChem CID: 54178080
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| Compound Synonyms | SCHEMBL6880106 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 378.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C22H44O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZVSZAQHQAHZNC-UGESXGAOSA-N |
| Fcsp3 | 0.9545454545454546 |
| Logs | -3.496 |
| Rotatable Bond Count | 21.0 |
| Logd | 2.474 |
| Compound Name | [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.309 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 420.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7643394 |
| Inchi | InChI=1S/C22H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(26)29-17-19(25)22(28)21(27)18(24)16-23/h18-19,21-25,27-28H,2-17H2,1H3/t18-,19-,21-,22-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients