Euphorbialoid E
PubChem CID: 60168065
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| Compound Synonyms | euphorbialoid E, ((1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7,8-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-16-oxatetracyclo(7.5.2.01,10.03,7)hexadec-12-en-4-yl) pyridine-3-carboxylate, [(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7,8-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] pyridine-3-carboxylate, CHEMBL2030583 |
|---|---|
| Topological Polar Surface Area | 171.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7,8-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C34H41NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XUEVAXNOCWUQGK-QQFHXDICSA-N |
| Fcsp3 | 0.6176470588235294 |
| Logs | -3.914 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.414 |
| Compound Name | Euphorbialoid E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 655.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 655.263 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 655.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.480389485106384 |
| Inchi | InChI=1S/C34H41NO12/c1-17-14-34(47-21(5)39)25(26(17)45-29(41)22-10-9-13-35-15-22)28(43-18(2)36)33-16-42-32(8,30(34)44-19(3)37)27(33)23(11-12-24(33)40)31(6,7)46-20(4)38/h9-13,15,17,23,25-28,30H,14,16H2,1-8H3/t17-,23-,25+,26-,27-,28+,30-,32+,33+,34+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CN=CC=C3)[C@H]([C@@]45CO[C@]([C@@H]4[C@H](C=CC5=O)C(C)(C)OC(=O)C)([C@@H]2OC(=O)C)C)OC(=O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Prolifera (Plant) Rel Props:Source_db:cmaup_ingredients