Euphorbiaproliferin E
PubChem CID: 56601277
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| Compound Synonyms | Euphorbiaproliferin E, CHEBI:69716, ((1S,2R,3R,4S,5S,7R,8R,9R,10R,11S,12S,14R,15R)-2,4,12-triacetyloxy-8-benzoyloxy-7-hydroxy-5,9,12-trimethyl-16-oxo-18-oxapentacyclo(7.7.2.01,10.03,7.011,14)octadecan-15-yl) benzoate, [(1S,2R,3R,4S,5S,7R,8R,9R,10R,11S,12S,14R,15R)-2,4,12-triacetyloxy-8-benzoyloxy-7-hydroxy-5,9,12-trimethyl-16-oxo-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-15-yl] benzoate, CHEMBL1927834, Q27138059 |
|---|---|
| Topological Polar Surface Area | 178.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2R,3R,4S,5S,7R,8R,9R,10R,11S,12S,14R,15R)-2,4,12-triacetyloxy-8-benzoyloxy-7-hydroxy-5,9,12-trimethyl-16-oxo-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-15-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C40H44O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XUCRDWQKBZSMQZ-KWSBIESESA-N |
| Fcsp3 | 0.55 |
| Logs | -4.175 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.256 |
| Compound Name | Euphorbiaproliferin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 732.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 732.278 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 732.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.165376969811321 |
| Inchi | InChI=1S/C40H44O13/c1-20-17-40(47)28(29(20)49-21(2)41)33(50-22(3)42)39-19-48-38(6,36(40)52-35(46)25-15-11-8-12-16-25)31(39)27-26(18-37(27,5)53-23(4)43)30(32(39)44)51-34(45)24-13-9-7-10-14-24/h7-16,20,26-31,33,36,47H,17-19H2,1-6H3/t20-,26+,27-,28+,29-,30+,31-,33+,36-,37-,38+,39-,40+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H]([C@@]34CO[C@]([C@@H]3[C@@H]5[C@@H](C[C@]5(C)OC(=O)C)[C@H](C4=O)OC(=O)C6=CC=CC=C6)([C@@H]2OC(=O)C7=CC=CC=C7)C)OC(=O)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Prolifera (Plant) Rel Props:Source_db:cmaup_ingredients