[(1S,2R,3S,9R,10R,11S,13R)-11-acetyloxy-3-hydroxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-2-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 10862710
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| Compound Synonyms | CHEMBL467819, InChI=1/C22H28O8/c1-7-10(2)17(24)28-19-21-16(29-21)8-15(27-13(5)23)12(4)20(21,6)9-14-11(3)18(25)30-22(14,19)26/h7,12,15-16,19,26H,8-9H2,1-6H3/b10-7-/t12-,15-,16+,19+,20+,21-,22-/m0/s1 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 903.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,3S,9R,10R,11S,13R)-11-acetyloxy-3-hydroxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-2-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C22H28O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GNNUZBCUYRDLNT-ROSJVHPRSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -4.599 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.437 |
| Compound Name | [(1S,2R,3S,9R,10R,11S,13R)-11-acetyloxy-3-hydroxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-2-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 420.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.194139600000001 |
| Inchi | InChI=1S/C22H28O8/c1-7-10(2)17(24)28-19-21-16(29-21)8-15(27-13(5)23)12(4)20(21,6)9-14-11(3)18(25)30-22(14,19)26/h7,12,15-16,19,26H,8-9H2,1-6H3/b10-7-/t12-,15-,16+,19+,20+,21-,22-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1[C@]23[C@H](O2)C[C@@H]([C@@H]([C@]3(CC4=C(C(=O)O[C@]14O)C)C)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligulariopsis Shichuana (Plant) Rel Props:Source_db:cmaup_ingredients