Cerotate
PubChem CID: 5461023
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| Compound Synonyms | cerotate, hexacosanoate, cerylate, cerate, ceratinate, cerinate, n-hexacosanoate, CHEBI:31013, CH3-[CH2]24-COO(-), Q27114064 |
|---|---|
| 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 | CCCCCCCCCCCCCCCCCCCCCCCCCC=O)[O-] |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 295.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hexacosanoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 12.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H51O2- |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMHIUKTWLZUKEX-UHFFFAOYSA-M |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9615384615384616 |
| Logs | -6.91 |
| Rotatable Bond Count | 23.0 |
| Logd | 3.973 |
| Synonyms | hexacosanoate |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)[O-] |
| Compound Name | Cerotate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 395.389 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 395.389 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 395.7 |
| 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 | -9.516690400000002 |
| Inchi | InChI=1S/C26H52O2/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/h2-25H2,1H3,(H,27,28)/p-1 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-] |
| Nring | 0.0 |
| 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 Bombax Ceiba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bombax Malabaricum (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Hirta (Plant) Rel Props:Reference:ISBN:9788172360818 - 4. Outgoing r'ship
FOUND_INto/from Euphorbia Neriifolia (Plant) Rel Props:Reference:ISBN:9788172360818 - 5. Outgoing r'ship
FOUND_INto/from Euphorbia Tirucalli (Plant) Rel Props:Reference:ISBN:9788172360818 - 6. Outgoing r'ship
FOUND_INto/from Pulsatilla Cernua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Reference:ISBN:9788172361792 - 8. Outgoing r'ship
FOUND_INto/from Viola Philippica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all