(1R,2S,4S,6R,7R,8S)-6-ethyl-6-(hydroxymethyl)-1'-methoxy-5-methylspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one
PubChem CID: 102061673
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C12CC1CCC3CC2CCC31 |
| Deep Smiles | CONcccccc6[C@@]C9=O))C[C@H][C@H]CO[C@@H]7C[C@H]6[C@]N9C))CC))CO |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Gelsemium alkaloids |
| Scaffold Graph Node Level | OC1NC2CCCCC2C12CC1NCC3CC2OCC31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 629.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2S,4S,6R,7R,8S)-6-ethyl-6-(hydroxymethyl)-1'-methoxy-5-methylspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H28N2O4 |
| Scaffold Graph Node Bond Level | O=C1Nc2ccccc2C12CC1NCC3CC2OCC31 |
| Inchi Key | OSYOERKDINCIMG-IKMCGIAPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | gelselegine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, COC, cN(OC)C(C)=O |
| Compound Name | (1R,2S,4S,6R,7R,8S)-6-ethyl-6-(hydroxymethyl)-1'-methoxy-5-methylspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one |
| Exact Mass | 372.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.205 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 372.5 |
| 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/C21H28N2O4/c1-4-20(12-24)15-9-18-21(10-17(22(20)2)13(15)11-27-18)14-7-5-6-8-16(14)23(26-3)19(21)25/h5-8,13,15,17-18,24H,4,9-12H2,1-3H3/t13-,15+,17-,18+,20-,21-/m0/s1 |
| Smiles | CC[C@@]1([C@@H]2C[C@@H]3[C@]4(C[C@@H]([C@H]2CO3)N1C)C5=CC=CC=C5N(C4=O)OC)CO |
| 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:9788185042145