Euphorbialoid J
PubChem CID: 70681569
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| Compound Synonyms | euphorbialoid J, ((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-5-(2-methylpropanoyloxy)-16-oxatetracyclo(7.5.2.01,10.03,7)hexadec-12-en-4-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-5-(2-methylpropanoyloxy)-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] pyridine-3-carboxylate, CHEMBL2030588 |
|---|---|
| Topological Polar Surface Area | 206.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1790.0 |
| 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-5-(2-methylpropanoyloxy)-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C45H53NO15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RVQBYHKVFFNRIO-ZAQGIECCSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -3.816 |
| Rotatable Bond Count | 18.0 |
| Logd | 1.627 |
| Compound Name | Euphorbialoid J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 847.342 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 847.342 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 847.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.971521970491804 |
| Inchi | InChI=1S/C45H53NO15/c1-24(2)37(51)61-42(9)22-45(60-28(6)50)33(35(42)57-39(53)30-17-14-20-46-21-30)36(56-26(4)48)44-23-54-43(10,40(45)58-38(52)29-15-12-11-13-16-29)34(44)31(41(7,8)59-27(5)49)18-19-32(44)55-25(3)47/h11-21,24,31-36,40H,22-23H2,1-10H3/t31-,32+,33+,34-,35+,36+,40+,42+,43+,44+,45+/m0/s1 |
| Smiles | CC(C)C(=O)O[C@@]1(C[C@]2([C@H]([C@H]1OC(=O)C3=CN=CC=C3)[C@H]([C@@]45CO[C@]([C@@H]4[C@H](C=C[C@H]5OC(=O)C)C(C)(C)OC(=O)C)([C@H]2OC(=O)C6=CC=CC=C6)C)OC(=O)C)OC(=O)C)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