[(1R,4S,5S,6S,8S,9S)-8-hydroxy-6-methyl-2-oxo-13-azatetracyclo[7.7.0.01,13.04,9]hexadecan-5-yl] 2-(4-methoxyphenyl)acetate
PubChem CID: 101667576
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1)CC1CCCC23CCCC4CCCC42C(C)CC13 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | COcccccc6))CC=O)O[C@H][C@@H]C)C[C@@H][C@@][C@@H]6CC=O)[C@@]5CCCN5CCC%12))))))))))))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Azaspirodecane derivatives |
| Scaffold Graph Node Level | OC(CC1CCCCC1)OC1CCCC23CCCN4CCCC42C(O)CC13 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 719.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,4S,5S,6S,8S,9S)-8-hydroxy-6-methyl-2-oxo-13-azatetracyclo[7.7.0.01,13.04,9]hexadecan-5-yl] 2-(4-methoxyphenyl)acetate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H33NO5 |
| Scaffold Graph Node Bond Level | O=C(Cc1ccccc1)OC1CCCC23CCCN4CCCC42C(=O)CC13 |
| Inchi Key | WGOOPTFIDGLATG-PHMWTQMZSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | huperserratinine |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, CN(C)C, CO, cOC |
| Compound Name | [(1R,4S,5S,6S,8S,9S)-8-hydroxy-6-methyl-2-oxo-13-azatetracyclo[7.7.0.01,13.04,9]hexadecan-5-yl] 2-(4-methoxyphenyl)acetate |
| Exact Mass | 427.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 427.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 427.5 |
| 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/C25H33NO5/c1-16-13-20(27)24-9-3-11-26-12-4-10-25(24,26)21(28)15-19(24)23(16)31-22(29)14-17-5-7-18(30-2)8-6-17/h5-8,16,19-20,23,27H,3-4,9-15H2,1-2H3/t16-,19+,20-,23-,24+,25-/m0/s1 |
| Smiles | C[C@H]1C[C@@H]([C@]23CCCN4[C@@]2(CCC4)C(=O)C[C@@H]3[C@H]1OC(=O)CC5=CC=C(C=C5)OC)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