(4aS,10aS,11S,11aR,11bR)-11-hydroxy-8-(hydroxymethyl)-4,4,11b-trimethyl-1,2,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3,9-dione
PubChem CID: 132606903
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4130126 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 716.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4aS,10aS,11S,11aR,11bR)-11-hydroxy-8-(hydroxymethyl)-4,4,11b-trimethyl-1,2,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C20H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DNQJVDZQNURDKT-FHXVVSRQSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.094 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.093 |
| Compound Name | (4aS,10aS,11S,11aR,11bR)-11-hydroxy-8-(hydroxymethyl)-4,4,11b-trimethyl-1,2,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3,9-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.715622600000001 |
| Inchi | InChI=1S/C20H26O5/c1-19(2)13-5-4-10-8-11-12(9-21)18(24)25-17(11)16(23)15(10)20(13,3)7-6-14(19)22/h8,13,15-17,21,23H,4-7,9H2,1-3H3/t13-,15+,16+,17+,20-/m1/s1 |
| Smiles | C[C@@]12CCC(=O)C([C@H]1CCC3=CC4=C(C(=O)O[C@@H]4[C@H]([C@@H]23)O)CO)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Fischeriana (Plant) Rel Props:Source_db:cmaup_ingredients