(1R,4S,5S,6S,8S,9S)-5,8-dihydroxy-6-methyl-13-azatetracyclo[7.7.0.01,13.04,9]hexadecan-2-one
PubChem CID: 11231303
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| Compound Synonyms | AKOS040754012 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC23CCCC2CCCC123 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | C[C@H]C[C@H]O)[C@@][C@@H][C@H]6O))CC=O)[C@@]5CCCN5CCC%12 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Azaspirodecane derivatives |
| Scaffold Graph Node Level | OC1CC2CCCCC23CCCN2CCCC123 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 453.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,4S,5S,6S,8S,9S)-5,8-dihydroxy-6-methyl-13-azatetracyclo[7.7.0.01,13.04,9]hexadecan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H25NO3 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCCC23CCCN2CCCC123 |
| Inchi Key | XPIVPCYGYLMOCY-KZQACRCDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | serratinine |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CN(C)C, CO |
| Compound Name | (1R,4S,5S,6S,8S,9S)-5,8-dihydroxy-6-methyl-13-azatetracyclo[7.7.0.01,13.04,9]hexadecan-2-one |
| Exact Mass | 279.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 279.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 279.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H25NO3/c1-10-8-12(18)15-4-2-6-17-7-3-5-16(15,17)13(19)9-11(15)14(10)20/h10-12,14,18,20H,2-9H2,1H3/t10-,11+,12-,14-,15+,16-/m0/s1 |
| Smiles | C[C@H]1C[C@@H]([C@]23CCCN4[C@@]2(CCC4)C(=O)C[C@@H]3[C@H]1O)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 Huperzia Serrata (Plant) Rel Props:Reference:ISBN:9788185042145