rel-(6R,8S)-6,8-Hentriacontanediol
PubChem CID: 10073357
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| Compound Synonyms | rel-(6R,8S)-6,8-Hentriacontanediol, 155800-88-7, DTXSID001296214 |
|---|---|
| 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 | CCCCCCCCCCCCCCCCCCCCCCC[C@@H]C[C@@H]CCCCC)))))O)))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 344.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6R,8S)-hentriacontane-6,8-diol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 13.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H64O2 |
| Inchi Key | QNOXEINYPHZJBN-JSOSNVBQSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 28.0 |
| Synonyms | (6r*,8s*)-6,8-hentriacontanediol |
| Esol Class | Poorly soluble |
| Functional Groups | CO |
| Compound Name | rel-(6R,8S)-6,8-Hentriacontanediol |
| Exact Mass | 468.491 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.491 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 468.8 |
| Gi Absorption | False |
| 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/C31H64O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-31(33)29-30(32)27-25-6-4-2/h30-33H,3-29H2,1-2H3/t30-,31+/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCC[C@@H](C[C@@H](CCCCC)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 Carthamus Tinctorius (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729