Heptacosane-6,8-diol
PubChem CID: 10387002
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| Compound Synonyms | Heptacosane-6,8-diol, erythro-6,8-Heptacosanediol, 6,8-heptacosanediol, CHEMBL131679, SCHEMBL26624671, LMFA05000655 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCC)))))O)))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Fatty acyls |
| Description | Constituent of the flowers of Carthamus tinctorius (safflower). erythro-6,8-Heptacosanediol is found in fats and oils and herbs and spices. |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 292.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | heptacosane-6,8-diol |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 11.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohols |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H56O2 |
| Inchi Key | VOOVQMDKNDAOJU-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 24.0 |
| State | Solid |
| Synonyms | 6,8-Heptacosanediol, 6,8-Heptacosanediol, erythro-form, Heptacosane-68-diol, erythro-Form, (6r*,8s*)-6,8-heptacosanediol |
| Substituent Name | Fatty alcohol, Secondary alcohol, Hydrocarbon derivative, Organooxygen compound, Alcohol, Aliphatic acyclic compound |
| Esol Class | Poorly soluble |
| Functional Groups | CO |
| Compound Name | Heptacosane-6,8-diol |
| Kingdom | Organic compounds |
| Exact Mass | 412.428 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.428 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 412.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H56O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-27(29)25-26(28)23-21-6-4-2/h26-29H,3-25H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Fatty alcohols |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729