(6S,13R)-11-ethyl-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-one
PubChem CID: 5316557
Connections displayed (default: 10).
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| Topological Polar Surface Area | 38.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 637.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6S,13R)-11-ethyl-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C22H33NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CWTDIQWAPGCRFL-GGBSZTFJSA-N |
| Fcsp3 | 0.9545454545454546 |
| Logs | -2.413 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.007 |
| Compound Name | (6S,13R)-11-ethyl-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 359.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 359.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 359.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.200262000000001 |
| Inchi | InChI=1S/C22H33NO3/c1-4-23-10-11-5-6-18(26-3)22-15(11)7-13(21(22)23)12-9-17(25-2)14-8-16(22)19(12)20(14)24/h11-19,21H,4-10H2,1-3H3/t11-,12?,13?,14?,15?,16?,17-,18?,19?,21?,22?/m0/s1 |
| Smiles | CCN1C[C@@H]2CCC(C34C2CC(C31)C5C[C@@H](C6CC4C5C6=O)OC)OC |
| 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