11-Dechloro-13-demethylisodysidenine
PubChem CID: 21601925
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| Compound Synonyms | 11-Dechloro-13-demethylisodysidenine |
|---|---|
| Topological Polar Surface Area | 90.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 507.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,4S)-5,5,5-trichloro-2-[[(3S)-4,4-dichloro-3-methylbutanoyl]-methylamino]-4-methyl-N-(1,3-thiazol-2-ylmethyl)pentanamide |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C16H22Cl5N3O2S |
| Prediction Swissadme | 0.0 |
| Inchi Key | HRTWOYRCWPBHAL-GARJFASQSA-N |
| Fcsp3 | 0.6875 |
| Logs | -3.564 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.297 |
| Compound Name | 11-Dechloro-13-demethylisodysidenine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.985 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.988 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 497.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.656895637037037 |
| Inchi | InChI=1S/C16H22Cl5N3O2S/c1-9(14(17)18)6-13(25)24(3)11(7-10(2)16(19,20)21)15(26)23-8-12-22-4-5-27-12/h4-5,9-11,14H,6-8H2,1-3H3,(H,23,26)/t9-,10-,11+/m0/s1 |
| Smiles | C[C@@H](C[C@H](C(=O)NCC1=NC=CS1)N(C)C(=O)C[C@H](C)C(Cl)Cl)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