2-Cyclopentyl-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
PubChem CID: 127043786
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3809449, SCHEMBL20789006 |
|---|---|
| Topological Polar Surface Area | 75.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 797.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-cyclopentyl-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C26H27NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WKHYQGUVEOECEU-UHFFFAOYSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -5.264 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.109 |
| Compound Name | 2-Cyclopentyl-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 465.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 465.179 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 465.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.227688870588238 |
| Inchi | InChI=1S/C26H27NO7/c1-29-21-8-14(9-22(30-2)25(21)31-3)23-16-10-19-20(34-13-33-19)11-17(16)27(15-6-4-5-7-15)18-12-32-26(28)24(18)23/h8-11,15,23H,4-7,12-13H2,1-3H3 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C2C3=CC4=C(C=C3N(C5=C2C(=O)OC5)C6CCCC6)OCO4 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bridelia Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients