[(1R,2R,3S,4R,5S,7S,8R)-5-hydroxy-2,6,6,9-tetramethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-3-tricyclo[5.4.0.02,8]undec-9-enyl] (2R)-2-methylbutanoate
PubChem CID: 162932825
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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,4R,5S,7S,8R)-5-hydroxy-2,6,6,9-tetramethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-3-tricyclo[5.4.0.02,8]undec-9-enyl] (2R)-2-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C25H36O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZKHHASNAMXUZIT-APNSVTOASA-N |
| Fcsp3 | 0.72 |
| Logs | -4.147 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.998 |
| Compound Name | [(1R,2R,3S,4R,5S,7S,8R)-5-hydroxy-2,6,6,9-tetramethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-3-tricyclo[5.4.0.02,8]undec-9-enyl] (2R)-2-methylbutanoate |
| 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 | 1.0 |
| Esol | -4.466453400000001 |
| Inchi | InChI=1S/C25H36O6/c1-9-12(3)22(28)30-19-20(27)24(6,7)18-16-14(5)11-15(26)17(18)25(16,8)21(19)31-23(29)13(4)10-2/h9,11,13,16-21,27H,10H2,1-8H3/b12-9-/t13-,16+,17-,18+,19-,20-,21-,25-/m1/s1 |
| Smiles | CC[C@@H](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=C3C)C)(C)C)O)OC(=O)/C(=C\C)/C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dionaea Muscipula (Plant) Rel Props:Source_db:cmaup_ingredients