Esulatin E
PubChem CID: 53344600
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| Compound Synonyms | Esulatin E, ((1R,2R,3aR,5R,6E,10Z,13R,13aS)-1,2,3a-triacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,13,13a-tetrahydro-1H-cyclopenta(12)annulen-13-yl) acetate, [(1R,2R,3aR,5R,6E,10Z,13R,13aS)-1,2,3a-triacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,13,13a-tetrahydro-1H-cyclopenta[12]annulen-13-yl] acetate, CHEMBL1812482, 209911-71-7 |
|---|---|
| Topological Polar Surface Area | 139.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2R,3aR,5R,6E,10Z,13R,13aS)-1,2,3a-triacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,13,13a-tetrahydro-1H-cyclopenta[12]annulen-13-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C28H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UXVRDUFFNLUIPX-XSHCXROOSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.786 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.296 |
| Compound Name | Esulatin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 532.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.315033200000002 |
| Inchi | InChI=1S/C28H36O10/c1-15-10-11-21(33)26(7,8)13-12-16(2)24(34)28(38-20(6)32)14-27(9,37-19(5)31)25(36-18(4)30)22(28)23(15)35-17(3)29/h10-13,16,22-23,25H,1,14H2,2-9H3/b11-10-,13-12+/t16-,22+,23+,25-,27-,28-/m1/s1 |
| Smiles | C[C@@H]1/C=C/C(C(=O)/C=C\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)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all