[(1R,2S,3S,4R,5S,6R,8R,9R,10S,13S,16R,17S)-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
PubChem CID: 162957193
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 805.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2S,3S,4R,5S,6R,8R,9R,10S,13S,16R,17S)-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C26H41NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GRAZPJAHYZSUQO-QCBHVGENSA-N |
| Fcsp3 | 0.9615384615384616 |
| Logs | -4.204 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.792 |
| Compound Name | [(1R,2S,3S,4R,5S,6R,8R,9R,10S,13S,16R,17S)-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 447.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 447.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 447.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9265192000000013 |
| Inchi | InChI=1S/C26H41NO5/c1-7-27-13-24(3)9-8-20(30-5)26-16-10-15-18(29-4)12-25(31-6,17(23(26)27)11-19(24)26)21(16)22(15)32-14(2)28/h15-23H,7-13H2,1-6H3/t15-,16-,17+,18+,19-,20+,21-,22+,23-,24+,25+,26-/m0/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]6OC(=O)C)OC)OC)OC)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erica Australis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pinus Mugo (Plant) Rel Props:Source_db:cmaup_ingredients