(1R,2R,3R,4S,5S,6S,8S,9S,13R,16S,17R)-11-Ethyl-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol
PubChem CID: 21572757
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| Compound Synonyms | SCHEMBL9012319, NS00094342, (1R,2R,3R,4S,5S,6S,8S,9S,13R,16S,17R)-11-Ethyl-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | CO[C@H]C[C@@]O)[C@H][C@H][C@@H]6C[C@H]5[C@@]C[C@@H]9C[C@@H]5[C@H]CN7CC))))CC[C@@H]9OC))))))))))))))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 644.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2R,3R,4S,5S,6S,8S,9S,13R,16S,17R)-11-ethyl-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H35NO4 |
| Scaffold Graph Node Bond Level | C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 |
| Inchi Key | VCOQRRVEIUTMFC-XSRLUBOPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | aconosine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, COC |
| Compound Name | (1R,2R,3R,4S,5S,6S,8S,9S,13R,16S,17R)-11-Ethyl-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol |
| Exact Mass | 377.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 377.257 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 377.5 |
| 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/C22H35NO4/c1-4-23-10-11-5-6-17(27-3)22-13(11)8-15(20(22)23)21(25)9-16(26-2)12-7-14(22)18(21)19(12)24/h11-20,24-25H,4-10H2,1-3H3/t11-,12+,13+,14+,15-,16-,17-,18+,19-,20?,21-,22-/m0/s1 |
| Smiles | CCN1C[C@@H]2CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC |
| 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 Napellus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279