[(2R,4R)-2-acetyloxy-1-hydroxyheptadec-16-yn-4-yl] acetate
PubChem CID: 101558545
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 423.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,4R)-2-acetyloxy-1-hydroxyheptadec-16-yn-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C21H36O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IZZMHMQKCUHJNR-NHCUHLMSSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -3.728 |
| Rotatable Bond Count | 18.0 |
| Logd | 2.841 |
| Compound Name | [(2R,4R)-2-acetyloxy-1-hydroxyheptadec-16-yn-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 368.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3576868 |
| Inchi | InChI=1S/C21H36O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-20(25-18(2)23)16-21(17-22)26-19(3)24/h1,20-22H,5-17H2,2-3H3/t20-,21-/m1/s1 |
| Smiles | CC(=O)O[C@H](CCCCCCCCCCCC#C)C[C@H](CO)OC(=O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Ruspoliana (Plant) Rel Props:Source_db:cmaup_ingredients