[(1R,4R,5S,5'S,8S,9R,10R,12S)-5'-(furan-3-yl)-1,4,5-trihydroxy-10-methyl-2'-oxospiro[2-oxatricyclo[6.3.1.04,12]dodecane-9,3'-oxolane]-12-yl]methyl acetate
PubChem CID: 132487988
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| Compound Synonyms | CHEMBL4208137 |
|---|---|
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 787.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,4R,5S,5'S,8S,9R,10R,12S)-5'-(furan-3-yl)-1,4,5-trihydroxy-10-methyl-2'-oxospiro[2-oxatricyclo[6.3.1.04,12]dodecane-9,3'-oxolane]-12-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C22H28O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PDJXLEORRFBKGA-HFGPNYIFSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -3.743 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.138 |
| Compound Name | [(1R,4R,5S,5'S,8S,9R,10R,12S)-5'-(furan-3-yl)-1,4,5-trihydroxy-10-methyl-2'-oxospiro[2-oxatricyclo[6.3.1.04,12]dodecane-9,3'-oxolane]-12-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2816882387096777 |
| Inchi | InChI=1S/C22H28O9/c1-12-7-22(27)20(10-29-13(2)23)16(3-4-17(24)21(20,26)11-30-22)19(12)8-15(31-18(19)25)14-5-6-28-9-14/h5-6,9,12,15-17,24,26-27H,3-4,7-8,10-11H2,1-2H3/t12-,15+,16-,17+,19-,20-,21-,22-/m1/s1 |
| Smiles | C[C@@H]1C[C@@]2([C@@]3([C@@H]([C@@]14C[C@H](OC4=O)C5=COC=C5)CC[C@@H]([C@@]3(CO2)O)O)COC(=O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Teucrium Yemense (Plant) Rel Props:Source_db:cmaup_ingredients