[(1S,5S,6R,7S,8S,9S)-8-acetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] furan-3-carboxylate
PubChem CID: 162859797
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,5S,6R,7S,8S,9S)-8-acetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] furan-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C29H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IMPHAJFYHLSQBV-KIOWDDLSSA-N |
| Fcsp3 | 0.4482758620689655 |
| Logs | -4.145 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.439 |
| Compound Name | [(1S,5S,6R,7S,8S,9S)-8-acetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] furan-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 522.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.939520526315792 |
| Inchi | InChI=1S/C29H30O9/c1-16-13-21(31)23(36-26(33)19-11-12-34-15-19)28(5)24(37-25(32)18-9-7-6-8-10-18)22(35-17(2)30)20-14-29(16,28)38-27(20,3)4/h6-13,15,20,22-24H,14H2,1-5H3/t20-,22-,23+,24+,28-,29-/m0/s1 |
| Smiles | CC1=CC(=O)[C@H]([C@@]2([C@]13C[C@@H]([C@@H]([C@H]2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)C)OC(=O)C5=COC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Fischeri (Plant) Rel Props:Source_db:cmaup_ingredients