13-Demethyldysidenin
PubChem CID: 15344845
Connections displayed (default: 10).
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| Compound Synonyms | 13-demethyldysidenin |
|---|---|
| Topological Polar Surface Area | 90.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 543.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]-N-(1,3-thiazol-2-ylmethyl)pentanamide |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C16H21Cl6N3O2S |
| Prediction Swissadme | 0.0 |
| Inchi Key | KDAYUPCSRRZKKN-DCAQKATOSA-N |
| Fcsp3 | 0.6875 |
| Logs | -4.104 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.552 |
| Compound Name | 13-Demethyldysidenin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.946 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.949 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 532.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.180560457142857 |
| Inchi | InChI=1S/C16H21Cl6N3O2S/c1-9(15(17,18)19)6-11(14(27)24-8-12-23-4-5-28-12)25(3)13(26)7-10(2)16(20,21)22/h4-5,9-11H,6-8H2,1-3H3,(H,24,27)/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)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