N,N-Dimethylpsychosine
PubChem CID: 102039489
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| Compound Synonyms | N,N-Dimethylpsychosine, 240491-19-4, (2R,3R,4S,5R,6R)-2-[(E,2S,3R)-2-(dimethylamino)-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, beta-D-Galactopyranoside, (2S,3R,4E)-2-(dimethylamino)-3-hydroxy-4-octadecen-1-yl, beta-D-Galactopyranoside,(2S,3R,4E)-2-(dimethylamino)-3-hydroxy-4-octadecen-1-yl |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Neutral glycosphingolipids |
| Deep Smiles | CCCCCCCCCCCCC/C=C/[C@H][C@@H]NC)C))CO[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O))))))))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Sphingolipids |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Glycosphingolipids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 519.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,3R,4S,5R,6R)-2-[(E,2S,3R)-2-(dimethylamino)-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H51NO7 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Inchi Key | SJWBHOQBARABKH-QHRJNYSLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 19.0 |
| Synonyms | (+)9-dimethylpsychotrine |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C, CN(C)C, CO, CO[C@@H](C)OC |
| Compound Name | N,N-Dimethylpsychosine |
| Exact Mass | 489.367 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 489.367 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 489.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H51NO7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)20(27(2)3)19-33-26-25(32)24(31)23(30)22(18-28)34-26/h16-17,20-26,28-32H,4-15,18-19H2,1-3H3/b17-16+/t20-,21+,22+,23-,24-,25+,26+/m0/s1 |
| Smiles | CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)N(C)C)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sphingolipids |
- 1. Outgoing r'ship
FOUND_INto/from Alangium Salviifolium (Plant) Rel Props:Reference:ISBN:9788171360536