(1S,3S,8S,10S)-6-benzoyl-3-(2-hydroxypropan-2-yl)-11,11-dimethyl-8,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
PubChem CID: 134135460
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| Compound Synonyms | CHEMBL3906457 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,3S,8S,10S)-6-benzoyl-3-(2-hydroxypropan-2-yl)-11,11-dimethyl-8,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Molecular Formula | C33H42O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GUNISFRUPUOHGT-ZQTHEPNNSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -5.328 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.652 |
| Compound Name | (1S,3S,8S,10S)-6-benzoyl-3-(2-hydroxypropan-2-yl)-11,11-dimethyl-8,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.303 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 518.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.975844905263159 |
| Inchi | InChI=1S/C33H42O5/c1-20(2)14-15-23-18-32(17-16-21(3)4)27(35)25(26(34)22-12-10-9-11-13-22)28-33(29(32)36,30(23,5)6)19-24(38-28)31(7,8)37/h9-14,16,23-24,37H,15,17-19H2,1-8H3/t23-,24-,32+,33-/m0/s1 |
| Smiles | CC(=CC[C@H]1C[C@@]2(C(=O)C(=C3[C@@](C2=O)(C1(C)C)C[C@H](O3)C(C)(C)O)C(=O)C4=CC=CC=C4)CC=C(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Scabrum (Plant) Rel Props:Source_db:cmaup_ingredients