[(1R,2S,4S,5R,6S,7R,8S,9R)-5-hydroxy-3,3,7,9-tetramethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] (Z)-2-methylbut-2-enoate
PubChem CID: 163026177
Connections displayed (default: 10).
Loading graph...
| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | SZMNSNNCTHEFOE-QSYXKMSWSA-N |
| Fcsp3 | 0.72 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Compound Name | [(1R,2S,4S,5R,6S,7R,8S,9R)-5-hydroxy-3,3,7,9-tetramethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 432.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.251 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 852.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 432.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2S,4S,5R,6S,7R,8S,9R)-5-hydroxy-3,3,7,9-tetramethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] (Z)-2-methylbut-2-enoate |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Prediction Hob | 1.0 |
| Esol | -4.708853400000001 |
| Inchi | InChI=1S/C25H36O6/c1-9-12(3)22(28)30-20-19(27)21(31-23(29)13(4)10-2)25(8)16-14(5)11-15(26)17(25)18(16)24(20,6)7/h9-10,14,16-21,27H,11H2,1-8H3/b12-9-,13-10-/t14-,16+,17-,18+,19-,20-,21-,25-/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1[C@@H]([C@H](C([C@H]2[C@H]3[C@@]1([C@@H]2C(=O)C[C@H]3C)C)(C)C)OC(=O)/C(=C\C)/C)O |
| Xlogp | 4.1 |
| Defined Bond Stereocenter Count | 2.0 |
| Molecular Formula | C25H36O6 |
- 1. Outgoing r'ship
FOUND_INto/from Dionaea Muscipula (Plant) Rel Props:Source_db:cmaup_ingredients