(1S,2R,3S,6S,9R,10S,11R,14R,17S,18R)-12-ethyl-9-hydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one
PubChem CID: 101289617
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | CO[C@H]CC[C@@][C@@H][C@@]6[C@H]NC6)CC)))[C@H]C5)[C@][C@@H][C@H]6C[C@H]CC7))OC6=O)))))))O))))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Quinolidines |
| Scaffold Graph Node Level | OC1OC2CCC3C4CC5C6CCCC5(C(C2)C13)C4NC6 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 698.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2R,3S,6S,9R,10S,11R,14R,17S,18R)-12-ethyl-9-hydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H33NO4 |
| Scaffold Graph Node Bond Level | O=C1OC2CCC3C4CC5C6CCCC5(C(C2)C13)C4NC6 |
| Inchi Key | FYWKVUJEFHOLFV-FUXRWNTGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | heterophyllisine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, COC, COC(C)=O |
| Compound Name | (1S,2R,3S,6S,9R,10S,11R,14R,17S,18R)-12-ethyl-9-hydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one |
| Exact Mass | 375.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 375.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 375.5 |
| 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/C22H33NO4/c1-4-23-11-20(2)7-6-16(26-3)22-13-9-12-5-8-21(25,17(13)19(24)27-12)14(18(22)23)10-15(20)22/h12-18,25H,4-11H2,1-3H3/t12-,13+,14-,15+,16-,17+,18+,20-,21+,22+/m0/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@@]5(CC[C@H]6C[C@@H]4[C@@H]5C(=O)O6)O)OC)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 Aconitum Heterophyllum (Plant) Rel Props:Reference:ISBN:9788172363130