[(1S,2R,3S,6S,9R,10S,11R,14R,17S,18R)-12-ethyl-17-methoxy-14-methyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-9-yl] acetate
PubChem CID: 101712568
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 0.0 |
| 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)))))))OC=O)C))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Quinolidines |
| Scaffold Graph Node Level | OC1OC2CCC3C4CC5C6CCCC5(C(C2)C13)C4NC6 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 800.0 |
| 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-17-methoxy-14-methyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-9-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H35NO5 |
| Scaffold Graph Node Bond Level | O=C1OC2CCC3C4CC5C6CCCC5(C(C2)C13)C4NC6 |
| Inchi Key | IYIKMJOMHPPBMO-ZXKBKIHHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 8-acetylheterophyllisine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CN(C)C, COC, COC(C)=O |
| Compound Name | [(1S,2R,3S,6S,9R,10S,11R,14R,17S,18R)-12-ethyl-17-methoxy-14-methyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-9-yl] acetate |
| Exact Mass | 417.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 417.252 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 417.5 |
| 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/C24H35NO5/c1-5-25-12-22(3)8-7-18(28-4)24-15-10-14-6-9-23(30-13(2)26,19(15)21(27)29-14)16(20(24)25)11-17(22)24/h14-20H,5-12H2,1-4H3/t14-,15+,16-,17+,18-,19+,20+,22-,23+,24+/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)OC(=O)C)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 Delphinium Denudatum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/9170290