CID 636451
PubChem CID: 636451
Connections displayed (default: 10).
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| Compound Synonyms | AKOS040753414 |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 496.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,3S,4S,6S,8R,11R)-3,8-dibromo-4-chloro-4,11,12,12-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-9-en-11-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C15H21Br2ClO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WNGMEQXERFPHIP-OCFHUKCCSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -1.772 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.532 |
| Compound Name | CID 636451 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 427.958 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 425.96 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 428.58 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.9290704 |
| Inchi | InChI=1S/C15H21Br2ClO2/c1-11(2)14-7-9(16)12(3,18)8-10(14)20-15(11,17)6-5-13(14,4)19/h5-6,9-10,19H,7-8H2,1-4H3/t9-,10-,12-,13+,14-,15-/m0/s1 |
| Smiles | C[C@@]1(C[C@H]2[C@]3(C[C@@H]1Br)[C@](C=C[C@@](C3(C)C)(O2)Br)(C)O)Cl |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eleutherococcus Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Flexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lespedeza Davidii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Saponaria Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Solanum Aethiopicum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Tectona Grandis (Plant) Rel Props:Source_db:cmaup_ingredients