(4aR,6aR,7R,11aS,11bR)-6a,7-dihydroxy-8-(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,11a-octahydronaphtho[2,1-f][1]benzofuran-9-one
PubChem CID: 145960727
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| Compound Synonyms | CHEMBL4129192 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4aR,6aR,7R,11aS,11bR)-6a,7-dihydroxy-8-(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,11a-octahydronaphtho[2,1-f][1]benzofuran-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AJEHFJUQBMCCBA-UFHWLQSSSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.678 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.271 |
| Compound Name | (4aR,6aR,7R,11aS,11bR)-6a,7-dihydroxy-8-(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,11a-octahydronaphtho[2,1-f][1]benzofuran-9-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3077218000000004 |
| Inchi | InChI=1S/C20H28O5/c1-18(2)6-4-7-19(3)13(18)5-8-20(24)14(19)9-12-15(16(20)22)11(10-21)17(23)25-12/h9,13-14,16,21-22,24H,4-8,10H2,1-3H3/t13-,14+,16-,19-,20-/m1/s1 |
| Smiles | C[C@@]12CCCC([C@H]1CC[C@]3([C@H]2C=C4C(=C(C(=O)O4)CO)[C@H]3O)O)(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