[(1S,4aR,5S,6R,6aS,7S,11aS,11bS)-5-acetyloxy-1,4a,7-trihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-6-yl] acetate
PubChem CID: 101937721
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 126.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 797.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,4aR,5S,6R,6aS,7S,11aS,11bS)-5-acetyloxy-1,4a,7-trihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-6-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C24H34O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OIUIIYRWDIWMDX-FABYUYBMSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.781 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.011 |
| Compound Name | [(1S,4aR,5S,6R,6aS,7S,11aS,11bS)-5-acetyloxy-1,4a,7-trihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-6-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 450.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 450.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4361986000000013 |
| Inchi | InChI=1S/C24H34O8/c1-12(25)31-19-18-15(11-16-14(8-10-30-16)23(18,6)28)22(5)17(27)7-9-21(3,4)24(22,29)20(19)32-13(2)26/h8,10,15,17-20,27-29H,7,9,11H2,1-6H3/t15-,17-,18-,19+,20-,22-,23+,24+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]2[C@H](CC3=C([C@@]2(C)O)C=CO3)[C@]4([C@H](CCC([C@@]4([C@H]1OC(=O)C)O)(C)C)O)C |
| 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