(14Z)-4-hydroxy-14-(2-hydroxyethylidene)-5-methoxy-8,16-diazahexacyclo[10.7.1.113,19.02,7.08,20.016,19]henicosa-2,4,6,11-tetraen-9-one
PubChem CID: 5318279
Connections displayed (default: 10).
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| Topological Polar Surface Area | 73.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 778.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (14Z)-4-hydroxy-14-(2-hydroxyethylidene)-5-methoxy-8,16-diazahexacyclo[10.7.1.113,19.02,7.08,20.016,19]henicosa-2,4,6,11-tetraen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C22H24N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | COPZUYPRDIGNPJ-UUILKARUSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.269 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.468 |
| Compound Name | (14Z)-4-hydroxy-14-(2-hydroxyethylidene)-5-methoxy-8,16-diazahexacyclo[10.7.1.113,19.02,7.08,20.016,19]henicosa-2,4,6,11-tetraen-9-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 380.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.174 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 380.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.1371242285714294 |
| Inchi | InChI=1S/C22H24N2O4/c1-28-18-9-16-14(8-17(18)26)20-21-13(2-3-19(27)24(16)21)15-10-22(20)5-6-23(22)11-12(15)4-7-25/h2,4,8-9,15,20-21,25-26H,3,5-7,10-11H2,1H3/b12-4+ |
| Smiles | COC1=C(C=C2C3C4C(=CCC(=O)N4C2=C1)C\5CC36CCN6C/C5=C\CO)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Membranaceus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astragalus Mongholicus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients