[(3aR,4R,5aR,6R,9S,9aS,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-2,8-dioxo-3a,4,5,6,7,9,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] (E)-2-(hydroxymethyl)-4-(2-hydroxy-3-methylbutanoyl)oxybut-2-enoate
PubChem CID: 145973405
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4177476 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 937.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3aR,4R,5aR,6R,9S,9aS,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-2,8-dioxo-3a,4,5,6,7,9,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] (E)-2-(hydroxymethyl)-4-(2-hydroxy-3-methylbutanoyl)oxybut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C25H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WJRFFDGVQXQPML-CKEQPYFGSA-N |
| Fcsp3 | 0.68 |
| Logs | -2.358 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.762 |
| Compound Name | [(3aR,4R,5aR,6R,9S,9aS,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-2,8-dioxo-3a,4,5,6,7,9,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] (E)-2-(hydroxymethyl)-4-(2-hydroxy-3-methylbutanoyl)oxybut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 494.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.935829400000001 |
| Inchi | InChI=1S/C25H34O10/c1-11(2)20(29)24(32)33-7-6-14(10-26)23(31)34-16-9-25(5)17(28)8-15(27)12(3)19(25)21-18(16)13(4)22(30)35-21/h6,11-12,16-21,26,28-29H,4,7-10H2,1-3,5H3/b14-6+/t12-,16-,17-,18-,19-,20?,21+,25+/m1/s1 |
| Smiles | C[C@H]1[C@@H]2[C@@H]3[C@@H]([C@@H](C[C@]2([C@@H](CC1=O)O)C)OC(=O)/C(=C/COC(=O)C(C(C)C)O)/CO)C(=C)C(=O)O3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schkuhria Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tarchonanthus Camphoratus (Plant) Rel Props:Source_db:cmaup_ingredients