(1S,2R,3R,4S,5S,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-13-(hydroxymethyl)-6-methoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol
PubChem CID: 101457306
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | CCNC[C@]CO))CC[C@@H][C@][C@H]8[C@H]C[C@H]95))[C@@]O)C[C@@H][C@H]C[C@@H]9[C@@H]7[C@H]5O))))))OC))))))))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 690.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2R,3R,4S,5S,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-13-(hydroxymethyl)-6-methoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H35NO5 |
| Scaffold Graph Node Bond Level | C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 |
| Inchi Key | VGMSYPBIRZMVCJ-JEJCSOMWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | columbianine |
| Esol Class | Very soluble |
| Functional Groups | CN(C)C, CO, COC |
| Compound Name | (1S,2R,3R,4S,5S,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-13-(hydroxymethyl)-6-methoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol |
| Exact Mass | 393.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 393.252 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 393.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H35NO5/c1-3-23-9-20(10-24)5-4-16(25)22-12-6-11-14(28-2)8-21(27,17(12)18(11)26)13(19(22)23)7-15(20)22/h11-19,24-27H,3-10H2,1-2H3/t11-,12-,13+,14+,15-,16+,17-,18+,19-,20+,21+,22-/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)CO |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
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FOUND_INto/from Aconitum Ferox (Plant) Rel Props:Reference:ISBN:9788185042145