(2R,3R,5R,6S,8S,9S,10S,13S,17R)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol
PubChem CID: 54611276
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Talatizamine, NSC624752, NSC-624752 |
|---|---|
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 720.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,3R,5R,6S,8S,9S,10S,13S,17R)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C24H39NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BDCURAWBZJMFIK-JAPOJDKLSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.46 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.965 |
| Compound Name | (2R,3R,5R,6S,8S,9S,10S,13S,17R)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 421.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 421.283 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 421.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.697083600000001 |
| Inchi | InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13-,14+,15-,16-,17+,18?,19+,20?,21-,22-,23-,24?/m0/s1 |
| Smiles | CCN1C[C@@]2(CCC(C34[C@@H]2C[C@@H]([C@@H]31)[C@]5(C[C@@H]([C@@H]6C[C@@H]4[C@@H]5C6O)OC)O)OC)COC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients