(5R)-3,3-dimethyl-1-[(3S)-4,4,4-trichloro-3-methylbutanoyl]-5-[(2R)-3,3,3-trichloro-2-methylpropyl]pyrrolidine-2,4-dione
PubChem CID: 163041721
Connections displayed (default: 10).
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| Topological Polar Surface Area | 54.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 567.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5R)-3,3-dimethyl-1-[(3S)-4,4,4-trichloro-3-methylbutanoyl]-5-[(2R)-3,3,3-trichloro-2-methylpropyl]pyrrolidine-2,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C15H19Cl6NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NWMDRGHUAJWWKA-HRDYMLBCSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.854 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.442 |
| Compound Name | (5R)-3,3-dimethyl-1-[(3S)-4,4,4-trichloro-3-methylbutanoyl]-5-[(2R)-3,3,3-trichloro-2-methylpropyl]pyrrolidine-2,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.947 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.95 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 474.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.9710418 |
| Inchi | InChI=1S/C15H19Cl6NO3/c1-7(14(16,17)18)5-9-11(24)13(3,4)12(25)22(9)10(23)6-8(2)15(19,20)21/h7-9H,5-6H2,1-4H3/t7-,8+,9-/m1/s1 |
| Smiles | C[C@H](C[C@@H]1C(=O)C(C(=O)N1C(=O)C[C@H](C)C(Cl)(Cl)Cl)(C)C)C(Cl)(Cl)Cl |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Leptophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alibertia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Futschauensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dorstenia Barnimiana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Oxybasis Urbica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rubia Ustulata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Sedum Forsterianum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Uvaria Mocoli (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Verbascum Georgicum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Viguiera Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Zieria Chevalieri (Plant) Rel Props:Source_db:cmaup_ingredients