Dysidin
PubChem CID: 5387252
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| Compound Synonyms | Dysidin, 63079-71-0, (2S)-3-methoxy-2-propan-2-yl-1-[(E,5S)-6,6,6-trichloro-3-methoxy-5-methylhex-2-enoyl]-2H-pyrrol-5-one, (2S)-3-methoxy-2-propan-2-yl-1-((E,5S)-6,6,6-trichloro-3-methoxy-5-methylhex-2-enoyl)-2H-pyrrol-5-one, NSC622169, NSC-622169 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 552.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-3-methoxy-2-propan-2-yl-1-[(E,5S)-6,6,6-trichloro-3-methoxy-5-methylhex-2-enoyl]-2H-pyrrol-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C16H22Cl3NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PXUALOWHEHOKSO-SOXOQJGTSA-N |
| Fcsp3 | 0.625 |
| Logs | -4.268 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.179 |
| Compound Name | Dysidin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 397.061 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 397.061 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 398.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.1717268 |
| Inchi | InChI=1S/C16H22Cl3NO4/c1-9(2)15-12(24-5)8-14(22)20(15)13(21)7-11(23-4)6-10(3)16(17,18)19/h7-10,15H,6H2,1-5H3/b11-7+/t10-,15-/m0/s1 |
| Smiles | C[C@@H](C/C(=C\C(=O)N1[C@H](C(=CC1=O)OC)C(C)C)/OC)C(Cl)(Cl)Cl |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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