[(3aR,4S,5aR,6R,9S,9aS,9bS)-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] (E)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate
PubChem CID: 44566535
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| Compound Synonyms | CHEMBL464124 |
|---|---|
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 816.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3aR,4S,5aR,6R,9S,9aS,9bS)-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] (E)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C22H28O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBXJTNWCNHRTMO-CCEUUYIBSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -2.589 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.639 |
| Compound Name | [(3aR,4S,5aR,6R,9S,9aS,9bS)-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] (E)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.150333400000001 |
| Inchi | InChI=1S/C22H28O9/c1-11-17-15(30-21(28)14(10-24)6-7-29-12(2)25)8-22(3)16(26)5-4-13(9-23)18(22)19(17)31-20(11)27/h6,9,13,15-19,24,26H,1,4-5,7-8,10H2,2-3H3/b14-6+/t13-,15+,16-,17-,18-,19-,22+/m1/s1 |
| Smiles | CC(=O)OC/C=C(\CO)/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 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Centaurea Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all