methyl (2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(E,5S)-6,6,6-trichloro-5-methylhex-2-enoyl]amino]pentanoate
PubChem CID: 162936330
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 46.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 487.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(E,5S)-6,6,6-trichloro-5-methylhex-2-enoyl]amino]pentanoate |
| Prediction Hob | 1.0 |
| Xlogp | 6.0 |
| Molecular Formula | C15H21Cl6NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JMPKAYBAJGAMIR-GCNIAIERSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.85 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.301 |
| Compound Name | methyl (2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(E,5S)-6,6,6-trichloro-5-methylhex-2-enoyl]amino]pentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.962 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.965 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 476.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.870741 |
| Inchi | InChI=1S/C15H21Cl6NO3/c1-9(14(16,17)18)6-5-7-12(23)22(3)11(13(24)25-4)8-10(2)15(19,20)21/h5,7,9-11H,6,8H2,1-4H3/b7-5+/t9-,10-,11-/m0/s1 |
| Smiles | C[C@@H](C/C=C/C(=O)N(C)[C@@H](C[C@H](C)C(Cl)(Cl)Cl)C(=O)OC)C(Cl)(Cl)Cl |
| Nring | 6.0 |
| 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