Acetyl 8-oxotetrahydrothalifendine
PubChem CID: 470417
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| Compound Synonyms | Acetyl 8-oxotetrahydrothalifendine, (16-methoxy-14-oxo-5,7-dioxa-13-azapentacyclo(11.8.0.02,10.04,8.015,20)henicosa-2,4(8),9,15(20),16,18-hexaen-17-yl) acetate, (16-methoxy-14-oxo-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-17-yl) acetate, [methoxy(oxo)[?]yl] acetate, CHEMBL463528 |
|---|---|
| Topological Polar Surface Area | 74.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 640.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (16-methoxy-14-oxo-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-17-yl) acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C21H19NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DMUHZKPEYXYPKA-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -5.625 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.623 |
| Compound Name | Acetyl 8-oxotetrahydrothalifendine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 381.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 381.121 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 381.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9113236571428587 |
| Inchi | InChI=1S/C21H19NO6/c1-11(23)28-16-4-3-13-7-15-14-9-18-17(26-10-27-18)8-12(14)5-6-22(15)21(24)19(13)20(16)25-2/h3-4,8-9,15H,5-7,10H2,1-2H3 |
| Smiles | CC(=O)OC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2=O)OCO5)C=C1)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hydrastis Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all