(1E,5R,10S,11S,14S)-4-ethyl-10,14-dihydroxy-5-[(1S)-1-hydroxyethyl]-11-methoxy-12-oxa-4-azatricyclo[9.2.1.02,5]tetradec-1-en-3-one
PubChem CID: 119078055
Connections displayed (default: 10).
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| Topological Polar Surface Area | 99.5 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 563.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1E,5R,10S,11S,14S)-4-ethyl-10,14-dihydroxy-5-[(1S)-1-hydroxyethyl]-11-methoxy-12-oxa-4-azatricyclo[9.2.1.02,5]tetradec-1-en-3-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.6 |
| Molecular Formula | C17H27NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HZAGKVVIDYIRRV-OKHKXKQTSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -2.666 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.916 |
| Compound Name | (1E,5R,10S,11S,14S)-4-ethyl-10,14-dihydroxy-5-[(1S)-1-hydroxyethyl]-11-methoxy-12-oxa-4-azatricyclo[9.2.1.02,5]tetradec-1-en-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 341.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 341.184 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 341.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.7192048000000002 |
| Inchi | InChI=1S/C17H27NO6/c1-4-18-15(22)13-11-9-24-17(23-3,14(11)21)12(20)7-5-6-8-16(13,18)10(2)19/h10,12,14,19-21H,4-9H2,1-3H3/b13-11-/t10-,12-,14-,16-,17-/m0/s1 |
| Smiles | CCN1C(=O)/C/2=C/3\CO[C@]([C@H]3O)([C@H](CCCC[C@]21[C@H](C)O)O)OC |
| Nring | 11.0 |
| 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