Esulatin F
PubChem CID: 44317787
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| Compound Synonyms | Esulatin F, ((1R,2R,3aR,5R,6E,9S,10R,11S,13R,13aS)-1,2,3a,9,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropoxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta(12)annulen-10-yl) acetate, [(1R,2R,3aR,5R,6E,9S,10R,11S,13R,13aS)-1,2,3a,9,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropoxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] acetate, CHEMBL311567 |
|---|---|
| Topological Polar Surface Area | 184.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a., P08183 |
| Iupac Name | [(1R,2R,3aR,5R,6E,9S,10R,11S,13R,13aS)-1,2,3a,9,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropoxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C36H52O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NHJNNLRBLBVYRH-WVTFKXISSA-N |
| Fcsp3 | 0.6944444444444444 |
| Logs | -4.22 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.969 |
| Compound Name | Esulatin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 708.336 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 708.336 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 708.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.5503476 |
| Inchi | InChI=1S/C36H52O14/c1-18(2)16-44-29-20(4)28(45-21(5)37)27-32(47-23(7)39)35(13,49-25(9)41)17-36(27,50-26(10)42)31(43)19(3)14-15-34(11,12)33(48-24(8)40)30(29)46-22(6)38/h14-15,18-19,27-30,32-33H,4,16-17H2,1-3,5-13H3/b15-14+/t19-,27+,28+,29+,30-,32-,33-,35-,36-/m1/s1 |
| Smiles | C[C@@H]1/C=C/C([C@@H]([C@@H]([C@H](C(=C)[C@@H]([C@H]2[C@H]([C@](C[C@@]2(C1=O)OC(=O)C)(C)OC(=O)C)OC(=O)C)OC(=O)C)OCC(C)C)OC(=O)C)OC(=O)C)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all