1,4r-Diacetoxy-2r-hydroxy-n-heptadec-16-yne
PubChem CID: 38363721
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 1,4r-diacetoxy-2r-hydroxy-n-heptadec-16-yne |
|---|---|
| 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)-4-acetyloxy-2-hydroxyheptadec-16-ynyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C21H36O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BCTGQAPLEVXRBK-NHCUHLMSSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -4.433 |
| Rotatable Bond Count | 18.0 |
| Logd | 2.729 |
| Compound Name | 1,4r-Diacetoxy-2r-hydroxy-n-heptadec-16-yne |
| 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/c1-4-5-6-7-8-9-10-11-12-13-14-15-21(26-19(3)23)16-20(24)17-25-18(2)22/h1,20-21,24H,5-17H2,2-3H3/t20-,21-/m1/s1 |
| Smiles | CC(=O)OC[C@@H](C[C@@H](CCCCCCCCCCCC#C)OC(=O)C)O |
| 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