(1S,2S,4S,6S,7R,8S)-6-ethyl-6-(hydroxymethyl)-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one
PubChem CID: 10948335
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 71.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 600.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2S,4S,6S,7R,8S)-6-ethyl-6-(hydroxymethyl)-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C20H26N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZREVWZNVVDYUMA-KXHDNATJSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.95 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.949 |
| Compound Name | (1S,2S,4S,6S,7R,8S)-6-ethyl-6-(hydroxymethyl)-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.189 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7028848307692313 |
| Inchi | InChI=1S/C20H26N2O4/c1-3-19(11-23)14-8-17-20(9-15(21-19)12(14)10-26-17)13-6-4-5-7-16(13)22(25-2)18(20)24/h4-7,12,14-15,17,21,23H,3,8-11H2,1-2H3/t12-,14+,15-,17-,19+,20-/m0/s1 |
| Smiles | CC[C@]1([C@@H]2C[C@H]3[C@]4(C[C@@H]([C@H]2CO3)N1)C5=CC=CC=C5N(C4=O)OC)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients