Esulatin D
PubChem CID: 15834516
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| Compound Synonyms | Esulatin D, CHEMBL79487, DTXSID001098993, 209911-66-0, (1R,2R,3aR,5R,6E,9R,11R,13R,13aS)-1,2,3a,9,11,13-Hexakis(acetyloxy)-1,2,3,3a,5,8,9,10,11,12,13,13a-dodecahydro-2,5,8,8-tetramethyl-12-methylene-4H-cyclopentacyclododecen-4-one |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a., P08183 |
| Iupac Name | [(1R,2R,3aR,5R,6E,9R,11R,13R,13aS)-1,2,3a,9,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C32H44O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OPQAEQYPBHCNDV-SIOVGDGMSA-N |
| Fcsp3 | 0.65625 |
| Logs | -3.818 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.233 |
| Compound Name | Esulatin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 636.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 636.278 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 636.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.7405842000000025 |
| Inchi | InChI=1S/C32H44O13/c1-16-12-13-30(9,10)25(41-19(4)34)14-24(40-18(3)33)17(2)27(42-20(5)35)26-29(43-21(6)36)31(11,44-22(7)37)15-32(26,28(16)39)45-23(8)38/h12-13,16,24-27,29H,2,14-15H2,1,3-11H3/b13-12+/t16-,24-,25-,26+,27+,29-,31-,32-/m1/s1 |
| Smiles | C[C@@H]1/C=C/C([C@@H](C[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)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