(1S,2R,3S,9S,10R,11R,14R,17S,18R,19S)-12-ethyl-9,17,19-trihydroxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one
PubChem CID: 132491405
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | CCNC[C@]C)CC[C@@H][C@][C@H]8[C@H][C@H][C@H]95)O))[C@@]O)CCCC[C@@H]9[C@@H]7C=O)O6))))))))))))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Quinolidines |
| Scaffold Graph Node Level | OC1OC2CCC3C4CC5C6CCCC5(C(C2)C13)C4NC6 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 715.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2R,3S,9S,10R,11R,14R,17S,18R,19S)-12-ethyl-9,17,19-trihydroxy-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 | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H31NO5 |
| Scaffold Graph Node Bond Level | O=C1OC2CCC3C4CC5C6CCCC5(C(C2)C13)C4NC6 |
| Inchi Key | KENJGROHBQKVPH-MFHODRNNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | heterophyllidine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, COC(C)=O |
| Compound Name | (1S,2R,3S,9S,10R,11R,14R,17S,18R,19S)-12-ethyl-9,17,19-trihydroxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one |
| Exact Mass | 377.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 377.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 377.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H31NO5/c1-3-22-9-19(2)6-5-12(23)21-11-8-10-4-7-20(26,13(11)18(25)27-10)14(17(21)22)15(24)16(19)21/h10-17,23-24,26H,3-9H2,1-2H3/t10?,11-,12+,13-,14+,15-,16-,17-,19+,20-,21+/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@H]([C@H]31)[C@]5(CCC6C[C@@H]4[C@@H]5C(=O)O6)O)O)O)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; ISBN:9788185042053