[(1S,2R,4S,9R,10S)-16-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] (E)-2-methylbut-2-enoate
PubChem CID: 162938317
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,2R,4S,9R,10S)-16-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C20H30N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WSSVDOWLXBYLHU-YBRVUSPGSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.474 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.571 |
| Compound Name | [(1S,2R,4S,9R,10S)-16-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.226 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3714202000000006 |
| Inchi | InChI=1S/C20H30N2O3/c1-3-13(2)20(24)25-15-7-9-21-12-14-10-16(18(21)11-15)19(23)22-8-5-4-6-17(14)22/h3,14-18H,4-12H2,1-2H3/b13-3+/t14-,15+,16+,17+,18-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1CCN2C[C@H]3C[C@@H]([C@H]2C1)C(=O)N4[C@H]3CCCC4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Coco (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Source_db:cmaup_ingredients