(1S,3S,8R,9R,10S)-3-(2-hydroxypropan-2-yl)-9-methyl-8-(2-methylbutanoyl)-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
PubChem CID: 16094885
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3581589 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | FBBDPYYKVMTRAB-IKJVFAJVSA-N |
| Fcsp3 | 0.6944444444444444 |
| Rotatable Bond Count | 11.0 |
| Heavy Atom Count | 41.0 |
| Compound Name | (1S,3S,8R,9R,10S)-3-(2-hydroxypropan-2-yl)-9-methyl-8-(2-methylbutanoyl)-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 566.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 566.397 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 566.8 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,3S,8R,9R,10S)-3-(2-hydroxypropan-2-yl)-9-methyl-8-(2-methylbutanoyl)-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -7.970702600000002 |
| Inchi | InChI=1S/C36H54O5/c1-12-25(8)29(37)36-30(38)27(18-16-24(6)7)31-35(32(36)39,21-28(41-31)33(9,10)40)20-26(17-15-23(4)5)34(36,11)19-13-14-22(2)3/h14-16,25-26,28,40H,12-13,17-21H2,1-11H3/t25?,26-,28-,34+,35-,36-/m0/s1 |
| Smiles | CCC(C)C(=O)[C@]12C(=O)C(=C3[C@](C1=O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)C[C@H](O3)C(C)(C)O)CC=C(C)C |
| Xlogp | 8.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C36H54O5 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Henryi (Plant) Rel Props:Source_db:cmaup_ingredients