[(1R,3E,5R,7S,10R,11Z,13R,14R)-1-hydroxy-3,6,6,10,14-pentamethyl-2,9-dioxo-13-tricyclo[10.3.0.05,7]pentadeca-3,11-dienyl] acetate
PubChem CID: 145975406
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| Compound Synonyms | CHEMBL4206244 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 759.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,3E,5R,7S,10R,11Z,13R,14R)-1-hydroxy-3,6,6,10,14-pentamethyl-2,9-dioxo-13-tricyclo[10.3.0.05,7]pentadeca-3,11-dienyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C22H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NRGHNOFBZBBSBL-KTSPZSLISA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -4.025 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.798 |
| Compound Name | [(1R,3E,5R,7S,10R,11Z,13R,14R)-1-hydroxy-3,6,6,10,14-pentamethyl-2,9-dioxo-13-tricyclo[10.3.0.05,7]pentadeca-3,11-dienyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 374.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.560657400000001 |
| Inchi | InChI=1S/C22H30O5/c1-11-7-17-19(27-14(4)23)13(3)10-22(17,26)20(25)12(2)8-15-16(9-18(11)24)21(15,5)6/h7-8,11,13,15-16,19,26H,9-10H2,1-6H3/b12-8+,17-7-/t11-,13-,15-,16+,19-,22-/m1/s1 |
| Smiles | C[C@@H]1C[C@]2(/C(=C\[C@H](C(=O)C[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\C)C)/[C@@H]1OC(=O)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Gossypiifolia (Plant) Rel Props:Source_db:cmaup_ingredients