(1R,4S,5R,8S,9R,10S)-8-benzoyl-5-hydroxy-4-(2-hydroxypropan-2-yl)-1,9-dimethyl-10-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
PubChem CID: 145990235
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| Compound Synonyms | CHEMBL4286473 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,4S,5R,8S,9R,10S)-8-benzoyl-5-hydroxy-4-(2-hydroxypropan-2-yl)-1,9-dimethyl-10-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C34H44O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | REMWYFHKNRSDGF-XVCIMZFBSA-N |
| Fcsp3 | 0.5588235294117647 |
| Logs | -3.739 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.223 |
| Compound Name | (1R,4S,5R,8S,9R,10S)-8-benzoyl-5-hydroxy-4-(2-hydroxypropan-2-yl)-1,9-dimethyl-10-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 548.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 548.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.039764000000001 |
| Inchi | InChI=1S/C34H44O6/c1-20(2)13-12-18-33(8)23(17-16-21(3)4)19-32(7)28-24(25(35)29(40-28)31(5,6)39)27(37)34(33,30(32)38)26(36)22-14-10-9-11-15-22/h9-11,13-16,23,25,29,35,39H,12,17-19H2,1-8H3/t23-,25+,29-,32+,33+,34-/m0/s1 |
| Smiles | CC(=CCC[C@@]1([C@H](C[C@@]2(C3=C([C@H]([C@H](O3)C(C)(C)O)O)C(=O)[C@]1(C2=O)C(=O)C4=CC=CC=C4)C)CC=C(C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Ascyron (Plant) Rel Props:Source_db:cmaup_ingredients