[(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] (2R)-2-methylbutanoate
PubChem CID: 162936178
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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 | 798.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| 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] (2R)-2-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C25H38O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CQZOYFMPGUUHHJ-KHAJDACDSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.181 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.902 |
| 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] (2R)-2-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 434.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 434.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.781352600000002 |
| Inchi | InChI=1S/C25H38O6/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/h10,12,14,16-21,27H,9,11H2,1-8H3/b13-10-/t12-,14-,16+,17-,18+,19+,20-,21-,25-/m1/s1 |
| Smiles | CC[C@@H](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 | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dionaea Muscipula (Plant) Rel Props:Source_db:cmaup_ingredients