(1R,4'S,6R,10R,11S)-11-chloro-4'-hydroxy-3',4,5-trimethoxy-7-methylspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione
PubChem CID: 44144274
Connections displayed (default: 10).
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| Compound Synonyms | MLS002473201, CHEMBL1716763, HMS2196C12, NCGC00247495-01, SMR001397290 |
|---|---|
| Topological Polar Surface Area | 85.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 793.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4'S,6R,10R,11S)-11-chloro-4'-hydroxy-3',4,5-trimethoxy-7-methylspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C19H24ClNO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FSXRARBVZZKCGJ-UROMYXJWSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -3.438 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.835 |
| Compound Name | (1R,4'S,6R,10R,11S)-11-chloro-4'-hydroxy-3',4,5-trimethoxy-7-methylspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 397.129 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 397.129 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 397.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.869301000000001 |
| Inchi | InChI=1S/C19H24ClNO6/c1-21-6-5-17-8-10(22)14(26-3)16(27-4)18(17,21)9-12(20)19(17)13(23)7-11(25-2)15(19)24/h7,12,15,24H,5-6,8-9H2,1-4H3/t12-,15+,17-,18-,19+/m0/s1 |
| Smiles | CN1CC[C@]23[C@]1(C[C@@H]([C@@]24[C@@H](C(=CC4=O)OC)O)Cl)C(=C(C(=O)C3)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Menispermum Dauricum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Paratinospora Sagittata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients