Strynuxline B
PubChem CID: 71453416
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| Compound Synonyms | STRYNUXLINE B, (11S,20R,21R)-12-oxa-8,17-diazahexacyclo(15.5.2.02,7.08,22.011,21.015,20)tetracosa-1(22),2,4,6,14-pentaene-9,18-dione, (11S,20R,21R)-12-oxa-8,17-diazahexacyclo[15.5.2.02,7.08,22.011,21.015,20]tetracosa-1(22),2,4,6,14-pentaene-9,18-dione, CHEMBL2164938 |
|---|---|
| Topological Polar Surface Area | 51.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 689.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (11S,20R,21R)-12-oxa-8,17-diazahexacyclo[15.5.2.02,7.08,22.011,21.015,20]tetracosa-1(22),2,4,6,14-pentaene-9,18-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Is Pains | False |
| Molecular Formula | C21H20N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FUVSQOKQZJCZKI-KNBMTAEXSA-N |
| Fcsp3 | 0.4285714285714285 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Strynuxline B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.147 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 348.147 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.678346246153846 |
| Inchi | InChI=1S/C21H20N2O3/c24-18-9-15-12-6-8-26-17-10-19(25)23-16-4-2-1-3-13(16)14(21(23)20(15)17)5-7-22(18)11-12/h1-4,6,15,17,20H,5,7-11H2/t15-,17-,20-/m0/s1 |
| Smiles | C1CN2CC3=CCO[C@H]4CC(=O)N5C6=CC=CC=C6C1=C5[C@H]4[C@H]3CC2=O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients