(1S,2R,4S,8S)-4-methoxy-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one
PubChem CID: 155569275
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| Compound Synonyms | CHEMBL4592630 |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2R,4S,8S)-4-methoxy-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C14H17NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YKLWRYOORWTCQQ-CZXHOFHRSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -3.126 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.895 |
| Compound Name | (1S,2R,4S,8S)-4-methoxy-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 247.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 247.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 247.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7293227999999996 |
| Inchi | InChI=1S/C14H17NO3/c1-17-11-4-5-15-10-3-2-9-6-13(16)18-14(9,8-10)12(15)7-11/h2-3,6,10-12H,4-5,7-8H2,1H3/t10-,11+,12-,14+/m1/s1 |
| Smiles | CO[C@H]1CCN2[C@H](C1)[C@]34C[C@H]2C=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