12-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid
PubChem CID: 101680810
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.6 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Piperidine alkaloids |
| Deep Smiles | OC=O)CCCCCCCCCCC[C@@H]CC[C@@H][C@@H]N6)C))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CCNCC1 |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 296.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 12-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H35NO3 |
| Scaffold Graph Node Bond Level | C1CCNCC1 |
| Inchi Key | WNTPYSGBPUIOAG-BBWFWOEESA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | spicigerine, spicigerine (3-hydroxy-2-methyl-6-piperodyl alkanoic acid) |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CNC, CO |
| Compound Name | 12-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid |
| Exact Mass | 313.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 313.262 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 313.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H35NO3/c1-15-17(20)14-13-16(19-15)11-9-7-5-3-2-4-6-8-10-12-18(21)22/h15-17,19-20H,2-14H2,1H3,(H,21,22)/t15-,16+,17-/m0/s1 |
| Smiles | C[C@H]1[C@H](CC[C@H](N1)CCCCCCCCCCCC(=O)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Prosopis Cineraria (Plant) Rel Props:Reference:ISBN:9788172363178; ISBN:9788185042084; ISBN:9788185042114; ISBN:9788185042138