12-Methoxy-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene
PubChem CID: 5315817
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 50.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 12-methoxy-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C21H16NO5+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | HUCXTEGYYZWPBR-UHFFFAOYSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -8.395 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.487 |
| Compound Name | 12-Methoxy-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.103 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 362.103 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.298571533333334 |
| Inchi | InChI=1S/C21H16NO5/c1-22-8-14-12(3-4-15-21(14)27-10-24-15)19-18(23-2)6-11-5-16-17(26-9-25-16)7-13(11)20(19)22/h3-8H,9-10H2,1-2H3/q+1 |
| Smiles | C[N+]1=C2C3=CC4=C(C=C3C=C(C2=C5C=CC6=C(C5=C1)OCO6)OC)OCO4 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chelidonium Majus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hylomecon Japonica (Plant) Rel Props:Source_db:cmaup_ingredients