Cerebrin
PubChem CID: 248574
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| Compound Synonyms | Cerebrin, NSC65870, NSC-65870, Hexacosanoic acid, ester with 1,3,4-octadecanetriol, D-2-amino- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Ceramides |
| Deep Smiles | CCCCCCCCCCCCCCCCCCO))N))O))O.CCCCCCCCCCCCCCCCCCCCCCCCCC=O)O))O |
| Heavy Atom Count | 51.0 |
| Classyfire Class | Organonitrogen compounds |
| Classyfire Subclass | Amines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 556.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-aminooctadecane-1,3,4-triol, 2-hydroxyhexacosanoic acid |
| Veber Rule | False |
| Classyfire Superclass | Organic nitrogen compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C44H91NO6 |
| Inchi Key | IPJLVGCWSJHFKZ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 40.0 |
| Synonyms | cerebrin |
| Esol Class | Insoluble |
| Functional Groups | CC(=O)O, CN, CO |
| Compound Name | Cerebrin |
| Exact Mass | 729.685 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 729.685 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 730.2 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C26H52O3.C18H39NO3/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(27)26(28)29, 1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h25,27H,2-24H2,1H3,(H,28,29), 16-18,20-22H,2-15,19H2,1H3 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)O.CCCCCCCCCCCCCCC(C(C(CO)N)O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Sphingolipids |
- 1. Outgoing r'ship
FOUND_INto/from Cascabela Thevetia (Plant) Rel Props:Reference:ISBN:9788185042053