[(2R,3R,3aE,5S,8S,9E,11R,12aS)-5-hydroxy-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-2,3,7,8,11,12a-hexahydro-1H-cyclopenta[11]annulen-3-yl] acetate
PubChem CID: 145967444
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| Compound Synonyms | CHEMBL4212423 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 716.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3R,3aE,5S,8S,9E,11R,12aS)-5-hydroxy-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-2,3,7,8,11,12a-hexahydro-1H-cyclopenta[11]annulen-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C22H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SKDFEGJTDARUCV-MTKCCWMBSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -3.555 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.509 |
| Compound Name | [(2R,3R,3aE,5S,8S,9E,11R,12aS)-5-hydroxy-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-2,3,7,8,11,12a-hexahydro-1H-cyclopenta[11]annulen-3-yl] 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 | -3.790757400000001 |
| Inchi | InChI=1S/C22H30O5/c1-12(2)16-8-7-13(3)20(25)17-9-14(4)21(27-15(5)23)18(17)11-22(6,26)19(24)10-16/h7-8,11,13-14,16-17,21,26H,1,9-10H2,2-6H3/b8-7+,18-11+/t13-,14-,16-,17+,21-,22+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2/C(=C\[C@](C(=O)C[C@@H](/C=C/[C@H](C2=O)C)C(=C)C)(C)O)/[C@@H]1OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Gossypiifolia (Plant) Rel Props:Source_db:cmaup_ingredients