Esulatin A
PubChem CID: 10580751
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| Compound Synonyms | Esulatin A, [(1R,3R,4S,6S,8S,9R,10S,12R,13S,14R,15R)-1,8,12,14,15-pentaacetyloxy-3,7,7,15-tetramethyl-11-methylidene-10-(2-methylpropoxy)-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl] acetate, ((1R,3R,4S,6S,8S,9R,10S,12R,13S,14R,15R)-1,8,12,14,15-pentaacetyloxy-3,7,7,15-tetramethyl-11-methylidene-10-(2-methylpropoxy)-2-oxo-5-oxatricyclo(11.3.0.04,6)hexadecan-9-yl) acetate, CHEMBL312414 |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,3R,4S,6S,8S,9R,10S,12R,13S,14R,15R)-1,8,12,14,15-pentaacetyloxy-3,7,7,15-tetramethyl-11-methylidene-10-(2-methylpropoxy)-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C36H52O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BKVBYHVSLQCIAC-QYGFYXRZSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.33 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.931 |
| Compound Name | Esulatin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 724.331 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 724.331 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 724.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.013241400000001 |
| Inchi | InChI=1S/C36H52O15/c1-16(2)14-44-27-17(3)26(45-19(5)37)25-31(47-21(7)39)35(13,50-23(9)41)15-36(25,51-24(10)42)30(43)18(4)28-32(49-28)34(11,12)33(48-22(8)40)29(27)46-20(6)38/h16,18,25-29,31-33H,3,14-15H2,1-2,4-13H3/t18-,25+,26+,27+,28+,29-,31-,32-,33-,35-,36-/m1/s1 |
| Smiles | C[C@@H]1[C@H]2[C@@H](O2)C([C@@H]([C@@H]([C@H](C(=C)[C@@H]([C@H]3[C@H]([C@](C[C@@]3(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 | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients