(4aS,5R,6R,6aS,7R,11R,11aS,11bS)-4,4,7,11a-tetramethyl-1,2,3,4a,5,6,6a,11-octahydronaphtho[2,1-f][1]benzofuran-5,6,7,11,11b-pentol
PubChem CID: 163097895
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| Topological Polar Surface Area | 114.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 595.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4aS,5R,6R,6aS,7R,11R,11aS,11bS)-4,4,7,11a-tetramethyl-1,2,3,4a,5,6,6a,11-octahydronaphtho[2,1-f][1]benzofuran-5,6,7,11,11b-pentol |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C20H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZLLAGKLGRJPYCI-AAQFGDSSSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.697 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.899 |
| Compound Name | (4aS,5R,6R,6aS,7R,11R,11aS,11bS)-4,4,7,11a-tetramethyl-1,2,3,4a,5,6,6a,11-octahydronaphtho[2,1-f][1]benzofuran-5,6,7,11,11b-pentol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5126224923076927 |
| Inchi | InChI=1S/C20H30O6/c1-17(2)7-5-8-20(25)14(17)11(21)12(22)15-18(20,3)16(23)13-10(6-9-26-13)19(15,4)24/h6,9,11-12,14-16,21-25H,5,7-8H2,1-4H3/t11-,12-,14+,15+,16-,18-,19-,20-/m0/s1 |
| Smiles | C[C@@]12[C@@H]([C@H]([C@@H]([C@H]3[C@]1(CCCC3(C)C)O)O)O)[C@@](C4=C([C@@H]2O)OC=C4)(C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eria Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Froggattii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pistacia Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients