Denudatine
PubChem CID: 161515
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| Compound Synonyms | Denudatine, 16,17-Didehydro-21-ethyl-4-methyl-7,20-cycloatidane-11-beta,15-beta-diol, 7,20-Cycloatidane-11,15-diol, 16,17-didehydro-21-ethyl-4-methyl-, (11-beta,15-beta)-, 26166-37-0, (8R,9R,10S,11R,13R,14S,15S,16R)-7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,14-diol, HY-N1982, CS-0018303, 7,20-Cycloatidane-11,15-diol, 16,17-didehydro-21-ethyl-4-methyl-, (11beta,15beta)- |
|---|---|
| Topological Polar Surface Area | 43.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 662.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (8R,9R,10S,11R,13R,14S,15S,16R)-7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,14-diol |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C22H33NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OVXLNQAYPUEDSI-UQSSLJFWSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -3.448 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.075 |
| Compound Name | Denudatine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 343.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 343.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 343.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.396868200000001 |
| Inchi | InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/t13-,14+,15-,16+,17-,18-,19-,20?,21+,22?/m1/s1 |
| Smiles | CCN1CC2(CCCC34[C@@H]2C[C@@H]([C@H]31)[C@]56[C@H]4[C@H]([C@H](CC5)C(=C)[C@H]6O)O)C |
| Nring | 1.0 |
| 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