Dolaconine
PubChem CID: 158221
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| Compound Synonyms | Dolaconine, 82841-75-6, (11-ethyl-8-hydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) acetate, Aconitane-8,14-diol, 20-ethyl-1,16-dimethoxy-, 14-acetate, (1alpha,14alpha,16beta)-, (11-ethyl-8-hydroxy-6,16-dimethoxy-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecan-4-yl) acetate, (1R,2S,3S,4S,5S,6R,8R,9S,10R,13R,16S,17R)-11-Ethyl-8-hydroxy-6,16-dimethoxy-11-azahexacyclo(7.7.2.1,.0,.0,.0,)nonadecan-4-yl acetic acid, (1R,2S,3S,4S,5S,6R,8R,9S,10R,13R,16S,17R)-11-Ethyl-8-hydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-4-yl acetic acid, DTXSID301002945, 20-ethyl-8-hydroxy-1,16-dimethoxyaconitan-14-yl acetate |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 745.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (11-ethyl-8-hydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C24H37NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MLYKFKUTKJPICF-UHFFFAOYSA-N |
| Fcsp3 | 0.9583333333333334 |
| Logs | -3.374 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.129 |
| Compound Name | Dolaconine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 419.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 419.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 419.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2326844000000006 |
| Inchi | InChI=1S/C24H37NO5/c1-5-25-11-13-6-7-19(29-4)24-15(13)9-17(22(24)25)23(27)10-18(28-3)14-8-16(24)20(23)21(14)30-12(2)26/h13-22,27H,5-11H2,1-4H3 |
| Smiles | CCN1CC2CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Campylorrhynchum (Plant) Rel Props:Source_db:cmaup_ingredients