Spiradine F
PubChem CID: 91895271
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| Compound Synonyms | Spiradine F, 21040-64-2, [(1S,2R,5S,7R,8R,12R,13S,20S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-20-yl] acetate, O-Acetylspiradine G, Spiradin F, Spiradine G acetate, FS-9554 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 48.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC23CCC1CC2C12CCCC4C5CCCC5C1CC3CC42 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | CC=O)O[C@@H][C@H]OC[C@@][C@H]6[C@@]C)CCC6)))[C@H]N6CCO5)))))))[C@H][C@]6CC[C@H]C=C)C6))C6 |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC23CCC1CC2C12CCCC4C5OCCN5C1OC3CC42 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 813.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2R,5S,7R,8R,12R,13S,20S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-20-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C24H33NO4 |
| Scaffold Graph Node Bond Level | C=C1CC23CCC1CC2C12CCCC4C5OCCN5C1OC3CC42 |
| Inchi Key | HSZMQRORNAEJTB-YBUCERMMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | spiradine f |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC(=O)OC, COC(C)N1CCO[C@H]1C |
| Compound Name | Spiradine F |
| Exact Mass | 399.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 399.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 399.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H33NO4/c1-13-12-23-8-5-15(13)11-16(23)24-7-4-6-22(3)18(24)17(28-14(2)26)19(23)29-21(24)25-9-10-27-20(22)25/h15-21H,1,4-12H2,2-3H3/t15-,16+,17-,18+,19+,20-,21?,22+,23+,24+/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H]2[C@]3(CCC[C@@]24[C@@H]5C[C@@H]6CC[C@@]5([C@@H]1OC4N7[C@H]3OCC7)CC6=C)C |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Spiraea Japonica (Plant) Rel Props:Reference:ISBN:9788172363093