(4aR,6S,10aS,11R,11aS,11bR)-6,10a,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydronaphtho[2,1-f][1]benzofuran-9-one
PubChem CID: 145962806
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4127949 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 705.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4aR,6S,10aS,11R,11aS,11bR)-6,10a,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydronaphtho[2,1-f][1]benzofuran-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | STNYLQGVPSNGGH-FSLKQHLSSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.296 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.333 |
| Compound Name | (4aR,6S,10aS,11R,11aS,11bR)-6,10a,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydronaphtho[2,1-f][1]benzofuran-9-one |
| Prediction Hob Swissadme | 0.0 |
| 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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0965218 |
| Inchi | InChI=1S/C20H28O5/c1-10-12-8-11-13(21)9-14-18(2,3)6-5-7-19(14,4)15(11)16(22)20(12,24)25-17(10)23/h8,13-16,21-22,24H,5-7,9H2,1-4H3/t13-,14+,15-,16+,19+,20-/m0/s1 |
| Smiles | CC1=C2C=C3[C@H](C[C@H]4[C@]([C@@H]3[C@H]([C@]2(OC1=O)O)O)(CCCC4(C)C)C)O |
| 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