(7E)-7-ethylidene-8-hydroxy-1'-methoxy-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one
PubChem CID: 5318225
Connections displayed (default: 10).
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| Topological Polar Surface Area | 62.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 681.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (7E)-7-ethylidene-8-hydroxy-1'-methoxy-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C21H26N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YZYOAMHMHRUBHH-YIXHJXPBSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.731 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.982 |
| Compound Name | (7E)-7-ethylidene-8-hydroxy-1'-methoxy-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.189 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6384282444444453 |
| Inchi | InChI=1S/C21H26N2O4/c1-4-13-11-22(2)17-9-20(18-10-21(13,25)15(17)12-27-18)14-7-5-6-8-16(14)23(26-3)19(20)24/h4-8,15,17-18,25H,9-12H2,1-3H3/b13-4+ |
| Smiles | C/C=C/1\CN(C2CC3(C4CC1(C2CO4)O)C5=CC=CC=C5N(C3=O)OC)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients