(1S,2R,9R,17R)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
PubChem CID: 11874615
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 38.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2R,9R,17R)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C15H24N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XVPBINOPNYFXID-HPTKLOPQSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -0.379 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.52 |
| Compound Name | (1S,2R,9R,17R)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.184 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 264.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1216877999999997 |
| Inchi | InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13-,15-,17?/m1/s1 |
| Smiles | C1C[C@@H]2[C@@H]3CCC[N+]4([C@@H]3[C@H](CCC4)CN2C(=O)C1)[O-] |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Alopecuroides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Sophora Moorcroftiana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sophora Viciifolia (Plant) Rel Props:Source_db:cmaup_ingredients