[(1R,2R,3S,4S,5S,7S,8S,9R)-3-hydroxy-2,6,6,9-tetramethyl-5-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] (Z)-2-methylbut-2-enoate
PubChem CID: 21671299
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| Topological Polar Surface Area | 89.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 852.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,3S,4S,5S,7S,8S,9R)-3-hydroxy-2,6,6,9-tetramethyl-5-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C25H36O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GWIHCVOQQVSWBT-ILSJJAGGSA-N |
| Fcsp3 | 0.72 |
| Logs | -4.101 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.575 |
| Compound Name | [(1R,2R,3S,4S,5S,7S,8S,9R)-3-hydroxy-2,6,6,9-tetramethyl-5-[(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 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.708853400000001 |
| Inchi | InChI=1S/C25H36O6/c1-9-12(3)22(28)30-19-20(27)25(8)16-14(5)11-15(26)17(25)18(16)24(6,7)21(19)31-23(29)13(4)10-2/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@@]2([C@H]3[C@@H](CC(=O)[C@@H]2[C@H]3C([C@@H]1OC(=O)/C(=C\C)/C)(C)C)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dionaea Muscipula (Plant) Rel Props:Source_db:cmaup_ingredients