1,4r-Diacetoxy-2r-hydroxy-n-heptadeca-16-ene
PubChem CID: 38360550
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| Compound Synonyms | 1,4r-diacetoxy-2r-hydroxy-n-heptadeca-16-ene |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 381.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,4R)-4-acetyloxy-2-hydroxyheptadec-16-enyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C21H38O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GEIKZSNEWKMGNE-NHCUHLMSSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -2.334 |
| Rotatable Bond Count | 19.0 |
| Logd | -0.242 |
| Compound Name | 1,4r-Diacetoxy-2r-hydroxy-n-heptadeca-16-ene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 370.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 370.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.638086000000001 |
| Inchi | InChI=1S/C21H38O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-21(26-19(3)23)16-20(24)17-25-18(2)22/h4,20-21,24H,1,5-17H2,2-3H3/t20-,21-/m1/s1 |
| Smiles | CC(=O)OC[C@@H](C[C@@H](CCCCCCCCCCCC=C)OC(=O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Ruspoliana (Plant) Rel Props:Source_db:cmaup_ingredients