Methyl (3S,4S,6S)-7,7,7-trichloro-3-hydroxy-2,2,6-trimethyl-4-[[(3S)-4,4,4-trichloro-3-methyl-1-oxobutyl]amino]heptanoate
PubChem CID: 12190930
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| Compound Synonyms | Methyl (3S,4S,6S)-7,7,7-trichloro-3-hydroxy-2,2,6-trimethyl-4-[[(3S)-4,4,4-trichloro-3-methyl-1-oxobutyl]amino]heptanoate |
|---|---|
| Topological Polar Surface Area | 75.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (3S,4S,6S)-7,7,7-trichloro-3-hydroxy-2,2,6-trimethyl-4-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]heptanoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C16H25Cl6NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SDCSLPMDBRNYJO-QFOLPQNPSA-N |
| Fcsp3 | 0.875 |
| Logs | -4.235 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.283 |
| Compound Name | Methyl (3S,4S,6S)-7,7,7-trichloro-3-hydroxy-2,2,6-trimethyl-4-[[(3S)-4,4,4-trichloro-3-methyl-1-oxobutyl]amino]heptanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.989 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.991 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 508.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.823701399999999 |
| Inchi | InChI=1S/C16H25Cl6NO4/c1-8(15(17,18)19)6-10(12(25)14(3,4)13(26)27-5)23-11(24)7-9(2)16(20,21)22/h8-10,12,25H,6-7H2,1-5H3,(H,23,24)/t8-,9-,10-,12+/m0/s1 |
| Smiles | C[C@@H](C[C@@H]([C@H](C(C)(C)C(=O)OC)O)NC(=O)C[C@H](C)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl |
| Nring | 0.0 |
| 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