(1S,2R,3R,4S,5R,6R,8S,9S,10R,13R,16S,17R)-11-ethyl-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,6,8,16-tetrol
PubChem CID: 162992277
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 84.2 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 658.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2R,3R,4S,5R,6R,8S,9S,10R,13R,16S,17R)-11-ethyl-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,6,8,16-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C21H33NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UMENVHXIPMXIRD-SRMIMWMZSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.064 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.331 |
| Compound Name | (1S,2R,3R,4S,5R,6R,8S,9S,10R,13R,16S,17R)-11-ethyl-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,6,8,16-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 363.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 363.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 363.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3678372 |
| Inchi | InChI=1S/C21H33NO4/c1-3-22-9-19(2)5-4-15(24)21-11-6-10-13(23)8-20(26,16(11)17(10)25)12(18(21)22)7-14(19)21/h10-18,23-26H,3-9H2,1-2H3/t10-,11-,12+,13-,14-,15+,16-,17+,18-,19+,20+,21-/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)O)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Variegatum (Plant) Rel Props:Source_db:cmaup_ingredients