(5S,6S,8S,13R)-11-ethyl-6,16-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol
PubChem CID: 24893178
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 62.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 688.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5S,6S,8S,13R)-11-ethyl-6,16-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C23H37NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NGWMZXLZSGJSRI-KRVHRTDUSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.096 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.62 |
| Compound Name | (5S,6S,8S,13R)-11-ethyl-6,16-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 391.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 391.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 391.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0776224 |
| Inchi | InChI=1S/C23H37NO4/c1-5-24-11-21(2)7-6-17(28-4)23-13-8-12-15(27-3)10-22(26,18(13)19(12)25)14(20(23)24)9-16(21)23/h12-20,25-26H,5-11H2,1-4H3/t12-,13?,14?,15+,16?,17?,18?,19?,20?,21+,22+,23?/m1/s1 |
| Smiles | CCN1C[C@@]2(CCC(C34C2CC(C31)[C@]5(C[C@@H]([C@H]6CC4C5C6O)OC)O)OC)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Hemsleyanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Liljestrandii (Plant) Rel Props:Source_db:cmaup_ingredients