Euphoscopoid E
PubChem CID: 155518357
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Euphoscopoid E, CHEMBL4446110 |
|---|---|
| Topological Polar Surface Area | 96.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 971.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2R,3aR,4R,5R,6E,12E,13aS)-3a,4-diacetyloxy-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 | 5.4 |
| Molecular Formula | C31H40O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KOXGPFLBZQDLNR-PFZMHNHUSA-N |
| Fcsp3 | 0.5483870967741935 |
| Logs | -4.898 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.634 |
| Compound Name | Euphoscopoid E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 524.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 524.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 524.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.137096905263161 |
| Inchi | InChI=1S/C31H40O7/c1-19-13-14-26(34)30(6,7)16-15-20(2)28(36-22(4)32)31(38-23(5)33)18-21(3)27(25(31)17-19)37-29(35)24-11-9-8-10-12-24/h8-12,15-17,20-21,25,27-28H,13-14,18H2,1-7H3/b16-15+,19-17+/t20-,21-,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(/CCC(=O)C(/C=C/[C@H]([C@H]2OC(=O)C)C)(C)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