(2S,7S)-7-ethyl-7-hydroxy-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one
PubChem CID: 10991969
Connections displayed (default: 10).
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| 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 | 2.0 |
| Iupac Name | (2S,7S)-7-ethyl-7-hydroxy-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C20H26N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NMAOILPRGBGTEA-COBUNYNLSA-N |
| Fcsp3 | 0.65 |
| Logs | -1.321 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.847 |
| Compound Name | (2S,7S)-7-ethyl-7-hydroxy-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-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 | -2.768884830769231 |
| 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+/m1/s1 |
| Smiles | CC[C@]1(CNC2C[C@@]3(C4CC1C2CO4)C5=CC=CC=C5N(C3=O)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Polygama (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients