(1E,5R,11S,12S,15S)-4-ethyl-11,15-dihydroxy-12-methoxy-5-methyl-13-oxa-4-azatricyclo[10.2.1.02,5]pentadec-1-en-3-one
PubChem CID: 24813209
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| Compound Synonyms | CHEMBL2287014, (1E,5R,11S,12S,15S)-4-ethyl-11,15-dihydroxy-12-methoxy-5-methyl-13-oxa-4-azatricyclo[10.2.1.02,5]pentadec-1-en-3-one |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 533.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1E,5R,11S,12S,15S)-4-ethyl-11,15-dihydroxy-12-methoxy-5-methyl-13-oxa-4-azatricyclo[10.2.1.02,5]pentadec-1-en-3-one |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Is Pains | False |
| Molecular Formula | C17H27NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SJSPSHPVPXPTPG-WCYNIRFRSA-N |
| Fcsp3 | 0.8235294117647058 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (1E,5R,11S,12S,15S)-4-ethyl-11,15-dihydroxy-12-methoxy-5-methyl-13-oxa-4-azatricyclo[10.2.1.02,5]pentadec-1-en-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 325.189 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 325.189 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 325.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.4168109999999996 |
| Inchi | InChI=1S/C17H27NO5/c1-4-18-15(21)13-11-10-23-17(22-3,14(11)20)12(19)8-6-5-7-9-16(13,18)2/h12,14,19-20H,4-10H2,1-3H3/b13-11-/t12-,14-,16+,17-/m0/s1 |
| Smiles | CCN1C(=O)/C/2=C/3\CO[C@]([C@H]3O)([C@H](CCCCC[C@]21C)O)OC |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalea Elegans (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euonymus Grandiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hymenocallis Arenicola (Plant) Rel Props:Source_db:cmaup_ingredients