(1R,2S,4S,7R,8R,9S)-7-ethyl-7-hydroxy-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one
PubChem CID: 101606432
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C12CC1CCCC3CC2CCC31 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | CONcccccc6[C@@]C9=O))C[C@@H]NC[C@@][C@@H]C[C@H]9OC[C@H]%106))))))O)CC |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Gelsemium alkaloids |
| Scaffold Graph Node Level | OC1NC2CCCCC2C12CC1NCCC3CC2OCC31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 600.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2S,4S,7R,8R,9S)-7-ethyl-7-hydroxy-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26N2O4 |
| Scaffold Graph Node Bond Level | O=C1Nc2ccccc2C12CC1NCCC3CC2OCC31 |
| Inchi Key | NMAOILPRGBGTEA-SJBBDNDTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 20-hydroxydihydrorankinidine |
| Esol Class | Soluble |
| Functional Groups | CNC, CO, COC, cN(OC)C(C)=O |
| Compound Name | (1R,2S,4S,7R,8R,9S)-7-ethyl-7-hydroxy-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one |
| Exact Mass | 358.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.189 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 358.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H26N2O4/c1-3-19(24)11-21-15-9-20(17-8-14(19)12(15)10-26-17)13-6-4-5-7-16(13)22(25-2)18(20)23/h4-7,12,14-15,17,21,24H,3,8-11H2,1-2H3/t12-,14+,15-,17+,19-,20-/m0/s1 |
| Smiles | CC[C@@]1(CN[C@H]2C[C@@]3([C@H]4C[C@@H]1[C@@H]2CO4)C5=CC=CC=C5N(C3=O)OC)O |
| 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 Gelsemium Elegans (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042145