7-Pentacosanone
PubChem CID: 54551687
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| Compound Synonyms | 7-Pentacosanone, pentacosan-7-one, 31469-35-9, SCHEMBL21044726, CHEBI:172598, DTXSID101317035 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CCCCCCCCCCCCCCCCCCC=O)CCCCCC |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Constituent of Papaver somniferum (opium poppy) |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 271.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pentacosan-7-one |
| Prediction Hob | 0.0 |
| Class | Carbonyl compounds |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 11.4 |
| Superclass | Organooxygen compounds |
| Subclass | Ketones |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H50O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZKISAEBFBKQQID-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.96 |
| Logs | -7.101 |
| Rotatable Bond Count | 22.0 |
| State | Solid |
| Logd | 5.123 |
| Synonyms | 3-(4-Hydroxy-3-methoxyphenyl)-2-propenoate(3beta)-stigmast-5-en-3-ol, beta-Sitosterol ferulate, beta-Sitosterol, 4-hydroxy-3-methoxycinnamate (7ci), beta-Sitosteryl ferulate, Ferulic acid beta-sitosterol ester, Feruloyl-b-sitosterol, Sitosterol ferulate, (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-Ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid, Feruloyl-β-sitosterol, pentacosan-7-one |
| Substituent Name | Ketone, Hydrocarbon derivative, Aliphatic acyclic compound |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 7-Pentacosanone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 366.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -7.811878800000001 |
| Inchi | InChI=1S/C25H50O/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-25(26)23-21-8-6-4-2/h3-24H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCCCCC(=O)CCCCCC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Ketones |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Microstigma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrozophora Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Papaver Rhoeas (Plant) Rel Props:Reference:ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all