Aristolatam Iiia
PubChem CID: 53317064
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| Compound Synonyms | Aristolatam Iiia, 16-hydroxy-3,5-dioxa-10-azapentacyclo(9.7.1.02,6.08,19.013,18)nonadeca-1,6,11,13(18),14,16-hexaen-9-one, 16-hydroxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1,6,11,13(18),14,16-hexaen-9-one, CHEMBL1684822 |
|---|---|
| Topological Polar Surface Area | 67.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16-hydroxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1,6,11,13(18),14,16-hexaen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C16H11NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XHBZREOTULTNLQ-UHFFFAOYSA-N |
| Fcsp3 | 0.1875 |
| Logs | -5.862 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.789 |
| Compound Name | Aristolatam Iiia |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 281.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 281.069 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 281.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.368583971428571 |
| Inchi | InChI=1S/C16H11NO4/c18-8-2-1-7-3-11-13-10(16(19)17-11)5-12-15(21-6-20-12)14(13)9(7)4-8/h1-5,10,13,18H,6H2,(H,17,19) |
| Smiles | C1OC2=CC3C4C(=CC5=C(C4=C2O1)C=C(C=C5)O)NC3=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients