[(3aR,4S,5aR,6R,9S,9aS,9bR)-9-formyl-6-hydroxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-4-yl] (3R)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate
PubChem CID: 44566536
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| Compound Synonyms | CHEMBL518393 |
|---|---|
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 818.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3aR,4S,5aR,6R,9S,9aS,9bR)-9-formyl-6-hydroxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-4-yl] (3R)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C22H28O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OTNZRRSVYLOHOL-WYOWWESVSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -1.99 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.581 |
| Compound Name | [(3aR,4S,5aR,6R,9S,9aS,9bR)-9-formyl-6-hydroxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-4-yl] (3R)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate |
| 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 | -2.3834334000000013 |
| Inchi | InChI=1S/C22H28O9/c1-10(14(25)9-29-12(3)24)20(27)30-15-7-22(4)16(26)6-5-13(8-23)18(22)19-17(15)11(2)21(28)31-19/h8,13-19,25-26H,1-2,5-7,9H2,3-4H3/t13-,14+,15+,16-,17-,18-,19+,22+/m1/s1 |
| Smiles | CC(=O)OC[C@@H](C(=C)C(=O)O[C@H]1C[C@]2([C@@H](CC[C@@H]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)C=O)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Centaurea Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all