(1S,4S,8R,10S,11R)-4-(2-hydroxypropan-2-yl)-11-[(E)-4-methoxy-4-methylpent-2-enyl]-11-methyl-8,10-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
PubChem CID: 139049968
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4130217, BDBM50270482 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,4S,8R,10S,11R)-4-(2-hydroxypropan-2-yl)-11-[(E)-4-methoxy-4-methylpent-2-enyl]-11-methyl-8,10-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione |
| Prediction Hob | 0.0 |
| Target Id | NPT204 |
| Xlogp | 6.8 |
| Molecular Formula | C36H54O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CYXSZGQGRZPZSF-IFMSNOOTSA-N |
| Fcsp3 | 0.6944444444444444 |
| Logs | -4.153 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.887 |
| Compound Name | (1S,4S,8R,10S,11R)-4-(2-hydroxypropan-2-yl)-11-[(E)-4-methoxy-4-methylpent-2-enyl]-11-methyl-8,10-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.392 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 582.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.992596400000001 |
| Inchi | InChI=1S/C36H54O6/c1-22(2)14-15-25-21-35(19-16-23(3)4)29(38)26-20-27(33(9,10)40)42-30(26)36(31(35)39,28(37)24(5)6)34(25,11)18-13-17-32(7,8)41-12/h13-14,16-17,24-25,27,40H,15,18-21H2,1-12H3/b17-13+/t25-,27-,34+,35+,36-/m0/s1 |
| Smiles | CC(C)C(=O)[C@]12C3=C(C[C@H](O3)C(C)(C)O)C(=O)[C@](C1=O)(C[C@@H]([C@@]2(C)C/C=C/C(C)(C)OC)CC=C(C)C)CC=C(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients