Euphorprolitherin B
PubChem CID: 12015978
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| Compound Synonyms | Euphorprolitherin B, CHEBI:69728, [(1R,2R,3S,4R,5R,7R,8R,9R,10R,11S,14R)-2,5,7,14-tetraacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoate, ((1R,2R,3S,4R,5R,7R,8R,9R,10R,11S,14R)-2,5,7,14-tetraacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-4-propanoyloxy-16-oxatetracyclo(7.5.2.01,10.03,7)hexadec-12-en-8-yl) benzoate, CHEMBL1927845, Q27138073, 473988-65-7 |
|---|---|
| Topological Polar Surface Area | 193.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1610.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,3S,4R,5R,7R,8R,9R,10R,11S,14R)-2,5,7,14-tetraacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C40H50O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OLFJQGDCCPBPGR-QEIRTWJOSA-N |
| Fcsp3 | 0.625 |
| Logs | -4.258 |
| Rotatable Bond Count | 17.0 |
| Logd | 1.466 |
| Compound Name | Euphorprolitherin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 770.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 770.315 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 770.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.763942272727275 |
| Inchi | InChI=1S/C40H50O15/c1-11-29(46)51-32-30-33(50-22(3)42)39-20-48-38(10,31(39)27(36(7,8)53-23(4)43)17-18-28(39)49-21(2)41)35(52-34(47)26-15-13-12-14-16-26)40(30,55-25(6)45)19-37(32,9)54-24(5)44/h12-18,27-28,30-33,35H,11,19-20H2,1-10H3/t27-,28+,30+,31-,32+,33+,35+,37+,38+,39+,40+/m0/s1 |
| Smiles | CCC(=O)O[C@@H]1[C@@H]2[C@H]([C@@]34CO[C@]([C@@H]3[C@H](C=C[C@H]4OC(=O)C)C(C)(C)OC(=O)C)([C@H]([C@]2(C[C@@]1(C)OC(=O)C)OC(=O)C)OC(=O)C5=CC=CC=C5)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Prolifera (Plant) Rel Props:Source_db:cmaup_ingredients