(1S,2S,4S,9S)-4-methoxy-8,13-dioxa-7-azatetracyclo[7.4.3.01,10.02,7]hexadeca-10,15-dien-12-one
PubChem CID: 155521420
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| Compound Synonyms | CHEMBL4450156 |
|---|---|
| Topological Polar Surface Area | 48.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 486.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2S,4S,9S)-4-methoxy-8,13-dioxa-7-azatetracyclo[7.4.3.01,10.02,7]hexadeca-10,15-dien-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C14H17NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WQOCCMCTFUHAQV-HVTMNAMFSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -2.526 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.898 |
| Compound Name | (1S,2S,4S,9S)-4-methoxy-8,13-dioxa-7-azatetracyclo[7.4.3.01,10.02,7]hexadeca-10,15-dien-12-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 263.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 263.116 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 263.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8159166 |
| Inchi | InChI=1S/C14H17NO4/c1-17-9-4-6-15-12(7-9)14-5-2-3-11(19-15)10(14)8-13(16)18-14/h2-3,8-9,11-12H,4-7H2,1H3/t9-,11-,12-,14-/m0/s1 |
| Smiles | CO[C@H]1CCN2[C@@H](C1)[C@]34CC=C[C@@H](C3=CC(=O)O4)O2 |
| 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