[(1S,3R,5R,6R,8R,10R,11R,12S,13R,14R,19S,20R)-8,10,11,13-tetraacetyloxy-14-hydroxy-2,2,6,10-tetramethyl-20-(2-methylpropoxy)-7,17-dioxo-4,18-dioxatetracyclo[12.4.2.03,5.08,12]icosan-19-yl] acetate
PubChem CID: 56659231
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL1812480 |
|---|---|
| Topological Polar Surface Area | 217.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,3R,5R,6R,8R,10R,11R,12S,13R,14R,19S,20R)-8,10,11,13-tetraacetyloxy-14-hydroxy-2,2,6,10-tetramethyl-20-(2-methylpropoxy)-7,17-dioxo-4,18-dioxatetracyclo[12.4.2.03,5.08,12]icosan-19-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C36H52O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WVAYGRRRXZJRLY-XEIURFSESA-N |
| Fcsp3 | 0.8055555555555556 |
| Logs | -4.042 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.545 |
| Compound Name | [(1S,3R,5R,6R,8R,10R,11R,12S,13R,14R,19S,20R)-8,10,11,13-tetraacetyloxy-14-hydroxy-2,2,6,10-tetramethyl-20-(2-methylpropoxy)-7,17-dioxo-4,18-dioxatetracyclo[12.4.2.03,5.08,12]icosan-19-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 740.326 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 740.326 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 740.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.778235200000001 |
| Inchi | InChI=1S/C36H52O16/c1-16(2)14-45-32-26(46-18(4)37)31-33(9,10)30-25(50-30)17(3)27(43)36(52-22(8)41)15-34(11,51-21(7)40)28(47-19(5)38)24(36)29(48-20(6)39)35(32,44)13-12-23(42)49-31/h16-17,24-26,28-32,44H,12-15H2,1-11H3/t17-,24-,25-,26+,28-,29-,30+,31-,32-,34-,35-,36-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2[C@H](O2)C([C@H]3[C@@H]([C@H]([C@@](CCC(=O)O3)([C@@H]([C@H]4[C@H]([C@](C[C@@]4(C1=O)OC(=O)C)(C)OC(=O)C)OC(=O)C)OC(=O)C)O)OCC(C)C)OC(=O)C)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients