Euphorbialoid I
PubChem CID: 70689979
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| Compound Synonyms | euphorbialoid I, ((1R,2R,3S,4R,5R,7R,8R,9R,10R,11S,14R)-2,7,14-triacetyloxy-11-(2-acetyloxypropan-2-yl)-8-benzoyloxy-5,9-dimethyl-4-propanoyloxy-16-oxatetracyclo(7.5.2.01,10.03,7)hexadec-12-en-5-yl) pyridine-3-carboxylate, [(1R,2R,3S,4R,5R,7R,8R,9R,10R,11S,14R)-2,7,14-triacetyloxy-11-(2-acetyloxypropan-2-yl)-8-benzoyloxy-5,9-dimethyl-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-5-yl] pyridine-3-carboxylate, CHEMBL2030587 |
|---|---|
| Topological Polar Surface Area | 206.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,3S,4R,5R,7R,8R,9R,10R,11S,14R)-2,7,14-triacetyloxy-11-(2-acetyloxypropan-2-yl)-8-benzoyloxy-5,9-dimethyl-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-5-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C44H51NO15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XZCDGDWVEIWADN-DHPBHSDQSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -3.99 |
| Rotatable Bond Count | 18.0 |
| Logd | 1.643 |
| Compound Name | Euphorbialoid I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 833.326 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 833.326 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 833.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.5278808 |
| Inchi | InChI=1S/C44H51NO15/c1-10-32(50)56-35-33-36(55-25(3)47)43-23-53-42(9,34(43)30(40(6,7)58-26(4)48)18-19-31(43)54-24(2)46)39(57-37(51)28-15-12-11-13-16-28)44(33,59-27(5)49)22-41(35,8)60-38(52)29-17-14-20-45-21-29/h11-21,30-31,33-36,39H,10,22-23H2,1-9H3/t30-,31+,33+,34-,35+,36+,39+,41+,42+,43+,44+/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)C5=CN=CC=C5)OC(=O)C)OC(=O)C6=CC=CC=C6)C)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Prolifera (Plant) Rel Props:Source_db:cmaup_ingredients