(1S,2R,3S,6R)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,11-dione
PubChem CID: 11085417
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC3C(C)CCC3C2C1 |
| Np Classifier Class | Stemona alkaloids |
| Deep Smiles | C[C@@H]C=O)O[C@H][C@H]5[C@@H]CCC=O)N5CCC%10 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Stemona alkaloids |
| Scaffold Graph Node Level | OC1CC2C(CCCN3C(O)CCC23)O1 |
| Classyfire Subclass | Stemoamide-type alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 341.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2R,3S,6R)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,11-dione |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H17NO3 |
| Scaffold Graph Node Bond Level | O=C1CC2C(CCCN3C(=O)CCC23)O1 |
| Inchi Key | MIHPYTYSLJCWQU-WYOJIJJFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | stemoamide |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)N(C)C, CC(=O)OC |
| Compound Name | (1S,2R,3S,6R)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,11-dione |
| Exact Mass | 223.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 223.121 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 223.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H17NO3/c1-7-11-8-4-5-10(14)13(8)6-2-3-9(11)16-12(7)15/h7-9,11H,2-6H2,1H3/t7-,8-,9+,11+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@@H]3CCC(=O)N3CCC[C@H]2OC1=O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Tuberosa (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145