(1R,2S,3R,9R,17R)-3,9-dihydroxy-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one
PubChem CID: 122181686
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| Compound Synonyms | CHEMBL3590538 |
|---|---|
| Topological Polar Surface Area | 78.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2S,3R,9R,17R)-3,9-dihydroxy-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -1.0 |
| Is Pains | False |
| Molecular Formula | C15H22N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XTOPGCHXRRKXJY-JPPXQNNPSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (1R,2S,3R,9R,17R)-3,9-dihydroxy-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 | 294.158 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 294.158 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 294.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0853761999999996 |
| Inchi | InChI=1S/C15H22N2O4/c18-11-4-5-12(19)16-9-15(20)6-2-8-17(21)7-1-3-10(13(11)16)14(15)17/h4-5,10-11,13-14,18,20H,1-3,6-9H2/t10-,11-,13+,14-,15-,17?/m1/s1 |
| Smiles | C1C[C@@H]2[C@H]3[C@@H](C=CC(=O)N3C[C@]4([C@@H]2[N+](C1)(CCC4)[O-])O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients