euphornin H
PubChem CID: 15628013
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| Compound Synonyms | euphornin H, CHEMBL4472822 |
|---|---|
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2S,3aR,4R,5S,6E,11R,12E,13aS)-3a,4,11-triacetyloxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C33H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDXJTMWWGZXTGE-DVZNHECKSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -4.787 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.583 |
| Compound Name | euphornin H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 582.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.013592285714287 |
| Inchi | InChI=1S/C33H42O9/c1-19-14-15-32(7,8)28(37)17-27(39-22(4)34)20(2)16-26-29(41-31(38)25-12-10-9-11-13-25)21(3)18-33(26,42-24(6)36)30(19)40-23(5)35/h9-16,19,21,26-27,29-30H,17-18H2,1-8H3/b15-14+,20-16+/t19-,21-,26-,27+,29-,30+,33+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(/[C@@H](CC(=O)C(/C=C/[C@@H]([C@H]2OC(=O)C)C)(C)C)OC(=O)C)\C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Helioscopia (Plant) Rel Props:Source_db:cmaup_ingredients