Euphorbialoid F
PubChem CID: 60168077
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| Compound Synonyms | euphorbialoid F, ((1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7-diacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-4-propanoyloxy-16-oxatetracyclo(7.5.2.01,10.03,7)hexadec-12-en-8-yl) pyridine-3-carboxylate, [(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7-diacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] pyridine-3-carboxylate, CHEMBL2030584 |
|---|---|
| Topological Polar Surface Area | 171.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| 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-diacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C35H43NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PCIUYMZKLOLSFK-ZAJKPFSGSA-N |
| Fcsp3 | 0.6285714285714286 |
| Logs | -4.106 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.566 |
| Compound Name | Euphorbialoid F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 669.279 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 669.279 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 669.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.795488800000002 |
| Inchi | InChI=1S/C35H43NO12/c1-9-25(41)45-27-18(2)15-35(48-21(5)39)26(27)29(44-19(3)37)34-17-43-33(8,31(35)46-30(42)22-11-10-14-36-16-22)28(34)23(12-13-24(34)40)32(6,7)47-20(4)38/h10-14,16,18,23,26-29,31H,9,15,17H2,1-8H3/t18-,23-,26+,27-,28-,29+,31-,33+,34+,35+/m0/s1 |
| Smiles | CCC(=O)O[C@H]1[C@H](C[C@]2([C@H]1[C@H]([C@@]34CO[C@]([C@@H]3[C@H](C=CC4=O)C(C)(C)OC(=O)C)([C@@H]2OC(=O)C5=CN=CC=C5)C)OC(=O)C)OC(=O)C)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