(1R,2S,3R,9S,17S)-3-hydroxy-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one
PubChem CID: 122181685
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| Compound Synonyms | CHEMBL3590536 |
|---|---|
| Topological Polar Surface Area | 58.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 466.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2S,3R,9S,17S)-3-hydroxy-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C15H22N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VHAFSTUPIKPISL-PVKKKEKWSA-N |
| Fcsp3 | 0.8 |
| Logs | -0.415 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.441 |
| Compound Name | (1R,2S,3R,9S,17S)-3-hydroxy-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.163 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 278.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6539823999999996 |
| Inchi | InChI=1S/C15H22N2O3/c18-12-5-6-13(19)16-9-10-3-1-7-17(20)8-2-4-11(14(12)16)15(10)17/h5-6,10-12,14-15,18H,1-4,7-9H2/t10-,11+,12+,14-,15-,17?/m0/s1 |
| Smiles | C1C[C@H]2CN3[C@@H]([C@@H]4[C@H]2[N+](C1)(CCC4)[O-])[C@@H](C=CC3=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients