Euphoscopin A
PubChem CID: 15628002
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| Compound Synonyms | Euphoscopin A, CHEMBL4544708 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,3aR,4R,5R,6E,11R,12E,13aS)-3a,4-diacetyloxy-11-hydroxy-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 | 4.3 |
| Molecular Formula | C31H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OQLAYVOSMBSWSF-QWRFVLAXSA-N |
| Fcsp3 | 0.5483870967741935 |
| Logs | -4.716 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.309 |
| Compound Name | Euphoscopin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 540.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 540.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.533994753846156 |
| Inchi | InChI=1S/C31H40O8/c1-18-13-14-30(6,7)26(35)16-25(34)19(2)15-24-27(38-29(36)23-11-9-8-10-12-23)20(3)17-31(24,39-22(5)33)28(18)37-21(4)32/h8-15,18,20,24-25,27-28,34H,16-17H2,1-7H3/b14-13+,19-15+/t18-,20-,24+,25-,27+,28-,31-/m1/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)O)\C)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Helioscopia (Plant) Rel Props:Source_db:cmaup_ingredients