[(6S,8S,13R)-8-acetyloxy-11-ethyl-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
PubChem CID: 5315789
Connections displayed (default: 10).
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| Topological Polar Surface Area | 74.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 849.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(6S,8S,13R)-8-acetyloxy-11-ethyl-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C26H39NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BBSDIDRWIOUQCQ-HERNJSPVSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -4.19 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.866 |
| Compound Name | [(6S,8S,13R)-8-acetyloxy-11-ethyl-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 461.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 461.278 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 461.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7204138000000015 |
| Inchi | InChI=1S/C26H39NO6/c1-6-27-12-15-7-8-21(31-5)26-17(15)10-19(24(26)27)25(33-14(3)29)11-20(30-4)16-9-18(26)22(25)23(16)32-13(2)28/h15-24H,6-12H2,1-5H3/t15-,16?,17?,18?,19?,20-,21?,22?,23?,24?,25-,26?/m0/s1 |
| Smiles | CCN1C[C@@H]2CCC(C34C2CC(C31)[C@]5(C[C@@H](C6CC4C5C6OC(=O)C)OC)OC(=O)C)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Campylorrhynchum (Plant) Rel Props:Source_db:cmaup_ingredients