methyl (3S,12S)-3,12-dihydroxyhexadecanoate
PubChem CID: 21599740
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydroxy fatty acids |
| Deep Smiles | CCCC[C@@H]CCCCCCCC[C@@H]CC=O)OC))))O))))))))))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 243.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (3S,12S)-3,12-dihydroxyhexadecanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H34O4 |
| Inchi Key | QCKVORHYNSSDNT-HOTGVXAUSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | methyl 3,12-dihydroxyhexadecanoate |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | methyl (3S,12S)-3,12-dihydroxyhexadecanoate |
| Exact Mass | 302.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 302.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H34O4/c1-3-4-11-15(18)12-9-7-5-6-8-10-13-16(19)14-17(20)21-2/h15-16,18-19H,3-14H2,1-2H3/t15-,16-/m0/s1 |
| Smiles | CCCC[C@@H](CCCCCCCC[C@@H](CC(=O)OC)O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates |
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FOUND_INto/from Melia Azedarach (Plant) Rel Props:Reference:ISBN:9770972795006