(1R,2R,9R,17R)-9-hydroxy-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
PubChem CID: 15385685
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| Compound Synonyms | CHEMBL3590542 |
|---|---|
| Topological Polar Surface Area | 58.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 443.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2R,9R,17R)-9-hydroxy-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Is Pains | False |
| Molecular Formula | C15H24N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ANLHCMIGMWZZOT-WMOMQMFFSA-N |
| Fcsp3 | 0.9333333333333332 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (1R,2R,9R,17R)-9-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 |
| Brenk Violation | True |
| Monoisotopic Mass | 280.179 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 280.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5593815999999996 |
| Inchi | InChI=1S/C15H24N2O3/c18-13-6-1-5-12-11-4-2-8-17(20)9-3-7-15(19,14(11)17)10-16(12)13/h11-12,14,19H,1-10H2/t11-,12-,14-,15-,17?/m1/s1 |
| Smiles | C1C[C@@H]2[C@H]3CCC[N+]4([C@H]3[C@@](CCC4)(CN2C(=O)C1)O)[O-] |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients