(1S,4R,8R,10S,11R)-1-benzoyl-4-(2-hydroxypropan-2-yl)-8,11-dimethyl-10-(3-methylbut-2-enyl)-11-(4-methylpent-3-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
PubChem CID: 145993543
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| Compound Synonyms | CHEMBL4294353 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,4R,8R,10S,11R)-1-benzoyl-4-(2-hydroxypropan-2-yl)-8,11-dimethyl-10-(3-methylbut-2-enyl)-11-(4-methylpent-3-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C34H44O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OHDJFBUTNFDGDA-LZYVTMFRSA-N |
| Fcsp3 | 0.5588235294117647 |
| Logs | -5.485 |
| Rotatable Bond Count | 8.0 |
| Logd | 5.187 |
| Compound Name | (1S,4R,8R,10S,11R)-1-benzoyl-4-(2-hydroxypropan-2-yl)-8,11-dimethyl-10-(3-methylbut-2-enyl)-11-(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 | 532.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 532.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.296216353846155 |
| Inchi | InChI=1S/C34H44O5/c1-21(2)13-12-18-33(8)24(17-16-22(3)4)20-32(7)28(36)25-19-26(31(5,6)38)39-29(25)34(33,30(32)37)27(35)23-14-10-9-11-15-23/h9-11,13-16,24,26,38H,12,17-20H2,1-8H3/t24-,26+,32+,33+,34-/m0/s1 |
| Smiles | CC(=CCC[C@@]1([C@H](C[C@@]2(C(=O)C3=C([C@]1(C2=O)C(=O)C4=CC=CC=C4)O[C@H](C3)C(C)(C)O)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