(1S,2S,4S,9R)-4-hydroxy-8,15-dioxa-7-azatetracyclo[7.6.1.01,12.02,7]hexadeca-10,12-dien-14-one
PubChem CID: 155558041
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| Compound Synonyms | CHEMBL4559524 |
|---|---|
| Topological Polar Surface Area | 59.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 472.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2S,4S,9R)-4-hydroxy-8,15-dioxa-7-azatetracyclo[7.6.1.01,12.02,7]hexadeca-10,12-dien-14-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C13H15NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XELQWTQOCQWWCJ-ZPFDUUQYSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -2.123 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.791 |
| Compound Name | (1S,2S,4S,9R)-4-hydroxy-8,15-dioxa-7-azatetracyclo[7.6.1.01,12.02,7]hexadeca-10,12-dien-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 249.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 249.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 249.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4988491999999998 |
| Inchi | InChI=1S/C13H15NO4/c15-9-3-4-14-11(6-9)13-7-10(18-14)2-1-8(13)5-12(16)17-13/h1-2,5,9-11,15H,3-4,6-7H2/t9-,10-,11-,13-/m0/s1 |
| Smiles | C1CN2[C@@H](C[C@H]1O)[C@]34C[C@@H](O2)C=CC3=CC(=O)O4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Securinega Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients