16,17-Dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,11,15(20),16,18-octaene
PubChem CID: 162999195
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 576.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,11,15(20),16,18-octaene |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C20H17NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QISXPYZVZJBNDM-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -5.806 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.695 |
| Compound Name | 16,17-Dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,11,15(20),16,18-octaene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 335.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 335.116 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 335.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.435625800000001 |
| Inchi | InChI=1S/C20H17NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-9H,10-11H2,1-2H3 |
| Smiles | COC1=C(C2=C(C=C1)C=C3C4=CC5=C(C=C4C=CN3C2)OCO5)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Saponaria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Androsace Septentrionalis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Astragalus Trojanus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Calocephalus Knappii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cussonia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Theobroma Speciosum (Plant) Rel Props:Source_db:cmaup_ingredients