(14Z)-6-hydroxy-14-(2-hydroxyethylidene)-5-methoxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2(7),3,5,11-tetraen-9-one
PubChem CID: 5318281
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)-6-hydroxy-14-(2-hydroxyethylidene)-5-methoxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2(7),3,5,11-tetraen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C22H24N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TWBWZRACZFMPHW-WUXMJOGZSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.77 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.977 |
| Compound Name | (14Z)-6-hydroxy-14-(2-hydroxyethylidene)-5-methoxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2(7),3,5,11-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 | -2.2631242285714293 |
| Inchi | InChI=1S/C22H24N2O4/c1-28-16-4-3-15-19(20(16)27)24-18(26)5-2-13-14-10-17-22(15,21(13)24)7-8-23(17)11-12(14)6-9-25/h2-4,6,14,17,21,25,27H,5,7-11H2,1H3/b12-6+ |
| Smiles | COC1=C(C2=C(C=C1)C34CCN5C3CC(/C(=C/CO)/C5)C6=CCC(=O)N2C46)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Strychnos Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients