Octacosanoate
PubChem CID: 5461029
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| Compound Synonyms | octacosanoate, montanate, n-octacosanoate, octaeicosanoate, 1-octacosanoate, CHEBI:31002, CH3-[CH2]26-COO(-), Q27114055 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)[O-] |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 321.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octacosanoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 13.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H55O2- |
| Prediction Swissadme | 0.0 |
| Inchi Key | UTOPWMOLSKOLTQ-UHFFFAOYSA-M |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.9642857142857144 |
| Rotatable Bond Count | 25.0 |
| Synonyms | octacosanoate |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)[O-] |
| Compound Name | Octacosanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 423.42 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 423.42 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 423.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -10.2390252 |
| Inchi | InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)/p-1 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-] |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Arctostaphylos Uva-Ursi (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Galium Glaucum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Gentiana Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Pedalium Murex (Plant) Rel Props:Reference:ISBN:9788172361792 - 5. Outgoing r'ship
FOUND_INto/from Pyrola Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all