[(1S,2R,3S,4R,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-4,8-dihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
PubChem CID: 101419207
Connections displayed (default: 10).
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| Topological Polar Surface Area | 97.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,2R,3S,4R,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-4,8-dihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C26H41NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZWGYXEIDNHKIGM-UMDLMHHNSA-N |
| Fcsp3 | 0.9615384615384616 |
| Logs | -3.838 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.119 |
| Compound Name | [(1S,2R,3S,4R,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-4,8-dihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 479.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 479.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 479.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1517068000000017 |
| Inchi | InChI=1S/C26H41NO7/c1-6-27-12-23(13-31-3)8-7-20(33-5)25-16-9-15-18(32-4)11-24(29,17(22(25)27)10-19(23)25)21(16)26(15,30)34-14(2)28/h15-22,29-30H,6-13H2,1-5H3/t15-,16-,17+,18+,19-,20+,21+,22-,23+,24+,25-,26-/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@]6(O)OC(=O)C)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