Euphornin L
PubChem CID: 70697736
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| Compound Synonyms | Euphornin L, (1S,2R,3aR,4R,5S,6E,9R,11R,12E,13aS)-3a,4,9,11-tetrakis(acetyloxy)-2,5,8,8,12-pentamethyl-2,3,3a,4,5,8,9,10,11,13a-decahydro-1H-cyclopenta[12]annulen-1-yl benzoate, CHEBI:65886, Q27134378 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | FZKCYZNAORCYGO-YJKPJJMFSA-N |
| Fcsp3 | 0.5714285714285714 |
| Rotatable Bond Count | 11.0 |
| Heavy Atom Count | 45.0 |
| Compound Name | Euphornin L |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 626.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.309 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 626.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,3aR,4R,5S,6E,9R,11R,12E,13aS)-3a,4,9,11-tetraacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Prediction Hob | 0.0 |
| Esol | -6.702073266666668 |
| Inchi | InChI=1S/C35H46O10/c1-20-15-16-34(8,9)30(42-24(5)37)18-29(41-23(4)36)21(2)17-28-31(44-33(40)27-13-11-10-12-14-27)22(3)19-35(28,45-26(7)39)32(20)43-25(6)38/h10-17,20,22,28-32H,18-19H2,1-9H3/b16-15+,21-17+/t20-,22+,28-,29+,30+,31-,32+,35+/m0/s1 |
| Smiles | C[C@@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(/[C@@H](C[C@H](C(/C=C/[C@@H]([C@H]2OC(=O)C)C)(C)C)OC(=O)C)OC(=O)C)\C)OC(=O)C |
| Xlogp | 5.7 |
| Defined Bond Stereocenter Count | 2.0 |
| Molecular Formula | C35H46O10 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Helioscopia (Plant) Rel Props:Source_db:cmaup_ingredients