Ajmalidine
PubChem CID: 21724884
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Ajmalidine, 639-30-5, (1R,9R,10S,12S,13S,14R,16S)-13-Ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-one, AKOS040734607, FS-7823 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2C3CCC4C2CC12C1CCCCC1CC2C4C3 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | CC[C@@H][C@@H]O)N[C@@H]C[C@H]6C[C@H]6[C@H][C@@]C7=O))C8)ccN5C))cccc6 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Ajmaline-sarpagine alkaloids |
| Scaffold Graph Node Level | OC1C2C3CCN4C2CC12C1CCCCC1NC2C4C3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 608.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,9R,10S,12S,13S,14R,16S)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24N2O2 |
| Scaffold Graph Node Bond Level | O=C1C2C3CCN4C2CC12c1ccccc1NC2C4C3 |
| Inchi Key | JLUFXYAXVHAFTF-YNSIMGNASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | ajmalidine |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, C[C@@H](O)N(C)C, cN(C)C |
| Compound Name | Ajmalidine |
| Exact Mass | 324.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.184 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 324.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H24N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-17,19,24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16?,17-,19+,20+/m0/s1 |
| Smiles | CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2C5=O)N3[C@@H]1O)C6=CC=CC=C6N4C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Reference:ISBN:9788172363093