[(1S,2R,3aR,4R,5S,6S,9R,10E,11aS)-3a,4,9-triacetyloxy-2,5,10-trimethyl-6-(2-methylprop-1-enyl)-7-oxo-2,3,4,5,6,8,9,11a-octahydro-1H-cyclopenta[10]annulen-1-yl] benzoate
PubChem CID: 155537073
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| Compound Synonyms | CHEMBL4474617 |
|---|---|
| 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 | 8.0 |
| Iupac Name | [(1S,2R,3aR,4R,5S,6S,9R,10E,11aS)-3a,4,9-triacetyloxy-2,5,10-trimethyl-6-(2-methylprop-1-enyl)-7-oxo-2,3,4,5,6,8,9,11a-octahydro-1H-cyclopenta[10]annulen-1-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C33H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IPTZLPZCSYMZMA-CACSTHFOSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -4.898 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.137 |
| Compound Name | [(1S,2R,3aR,4R,5S,6S,9R,10E,11aS)-3a,4,9-triacetyloxy-2,5,10-trimethyl-6-(2-methylprop-1-enyl)-7-oxo-2,3,4,5,6,8,9,11a-octahydro-1H-cyclopenta[10]annulen-1-yl] benzoate |
| 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 | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.048392285714287 |
| Inchi | InChI=1S/C33H42O9/c1-18(2)14-26-21(5)31(40-23(7)35)33(42-24(8)36)17-20(4)30(41-32(38)25-12-10-9-11-13-25)27(33)15-19(3)29(16-28(26)37)39-22(6)34/h9-15,20-21,26-27,29-31H,16-17H2,1-8H3/b19-15+/t20-,21+,26+,27+,29-,30+,31-,33-/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@H]([C@@H]([C@H]2OC(=O)C)C)C=C(C)C)OC(=O)C)\C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Helioscopia (Plant) Rel Props:Source_db:cmaup_ingredients