8-Oxotetrahydrothalifendine
PubChem CID: 470416
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| Compound Synonyms | 8-Oxotetrahydrothalifendine, 8-OTHT cpd, 17-hydroxy-16-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-14-one, 17-hydroxy-16-methoxy-5,7-dioxa-13-azapentacyclo(11.8.0.02,10.04,8.015,20)henicosa-2,4(8),9,15(20),16,18-hexaen-14-one, CHEMBL463527 |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 542.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-hydroxy-16-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-14-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C19H17NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XSILRSUKELEZIF-UHFFFAOYSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -4.811 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.828 |
| Compound Name | 8-Oxotetrahydrothalifendine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 339.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 339.111 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 339.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.751451400000001 |
| Inchi | InChI=1S/C19H17NO5/c1-23-18-14(21)3-2-11-6-13-12-8-16-15(24-9-25-16)7-10(12)4-5-20(13)19(22)17(11)18/h2-3,7-8,13,21H,4-6,9H2,1H3 |
| Smiles | COC1=C(C=CC2=C1C(=O)N3CCC4=CC5=C(C=C4C3C2)OCO5)O |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients