16,19-Dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene
PubChem CID: 25051817
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16,19-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C20H18NO4+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | PGMNLULLZKOMNY-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -6.042 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.71 |
| Compound Name | 16,19-Dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.124 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 336.124 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8908754000000005 |
| Inchi | InChI=1S/C20H18NO4/c1-22-17-3-4-18(23-2)15-10-21-6-5-12-7-19-20(25-11-24-19)9-13(12)16(21)8-14(15)17/h3-4,7-10H,5-6,11H2,1-2H3/q+1 |
| Smiles | COC1=C2C=C3C4=CC5=C(C=C4CC[N+]3=CC2=C(C=C1)OC)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Juncea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Atriplex Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Crinum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Crotalaria Crispata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Eupatorium Laevigatum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Haplopappus Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Hesperocyparis Arizonica (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Viburnum Lantana (Plant) Rel Props:Source_db:cmaup_ingredients