1-[(1S,2R,3R,4S,5S,6S,8R,9S,10R,13R,16S,17R)-11-ethyl-8,16-dihydroxy-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl]ethanone
PubChem CID: 101465270
Connections displayed (default: 10).
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| Topological Polar Surface Area | 70.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 757.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | 1-[(1S,2R,3R,4S,5S,6S,8R,9S,10R,13R,16S,17R)-11-ethyl-8,16-dihydroxy-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl]ethanone |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C24H37NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GBLDYXIECOTUGI-GYNNSDGGSA-N |
| Fcsp3 | 0.9583333333333334 |
| Logs | -3.629 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.406 |
| Compound Name | 1-[(1S,2R,3R,4S,5S,6S,8R,9S,10R,13R,16S,17R)-11-ethyl-8,16-dihydroxy-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 403.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 403.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 403.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.007190600000001 |
| Inchi | InChI=1S/C24H37NO4/c1-5-25-11-22(3)7-6-18(27)24-14-8-13-16(29-4)10-23(28,20(14)19(13)12(2)26)15(21(24)25)9-17(22)24/h13-21,27-28H,5-11H2,1-4H3/t13-,14-,15+,16+,17-,18+,19+,20-,21-,22+,23+,24-/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]6C(=O)C)OC)O)O)C |
| 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