(1R,2R,5S,9S,17S)-5-hydroxy-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
PubChem CID: 12000482
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3590543 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 58.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | NXUSOOFNXQATTQ-NUEVAWMNSA-N |
| Fcsp3 | 0.9333333333333332 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Compound Name | (1R,2R,5S,9S,17S)-5-hydroxy-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.179 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 429.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 280.36 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2R,5S,9S,17S)-5-hydroxy-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -1.8743815999999998 |
| Inchi | InChI=1S/C15H24N2O3/c18-13-6-5-12-11-4-2-8-17(20)7-1-3-10(14(11)17)9-16(12)15(13)19/h10-14,18H,1-9H2/t10-,11+,12+,13-,14-,17?/m0/s1 |
| Smiles | C1C[C@H]2CN3[C@H](CC[C@@H](C3=O)O)[C@@H]4[C@H]2[N+](C1)(CCC4)[O-] |
| Xlogp | 0.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C15H24N2O3 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients