Kansuinin E
PubChem CID: 11479787
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| Compound Synonyms | KANSUININ E, ((1R,3R,4R,6R,8S,9S,10S,12R,13R,14S,15S)-1,10,12,14-tetraacetyloxy-9-benzoyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo(11.3.0.04,6)hexadecan-8-yl) pyridine-3-carboxylate, (1R,3R,4S,6R,8R,9S,10S,12R,13R,14S,15S)-1,10,12,14-Tetrakis(acetyloxy)-9-(benzoyloxy)-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo(11.3.0.0,)hexadecan-8-yl pyridine-3-carboxylic acid, (1R,3R,4S,6R,8R,9S,10S,12R,13R,14S,15S)-1,10,12,14-Tetrakis(acetyloxy)-9-(benzoyloxy)-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.0,]hexadecan-8-yl pyridine-3-carboxylic acid, [(1R,3R,4R,6R,8S,9S,10S,12R,13R,14S,15S)-1,10,12,14-tetraacetyloxy-9-benzoyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-8-yl] pyridine-3-carboxylate, CHEMBL506248, 672945-84-5 |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,3R,4R,6R,8S,9S,10S,12R,13R,14S,15S)-1,10,12,14-tetraacetyloxy-9-benzoyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-8-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C41H47NO14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ILKUUGNKCOAKED-DUCZBVBTSA-N |
| Fcsp3 | 0.5121951219512195 |
| Logs | -3.825 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.578 |
| Compound Name | Kansuinin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 777.3 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 777.3 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 777.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.580855428571429 |
| Inchi | InChI=1S/C41H47NO14/c1-20-18-41(56-26(7)46)29(30(20)50-23(4)43)31(51-24(5)44)21(2)32(52-25(6)45)34(54-38(48)27-14-11-10-12-15-27)37(55-39(49)28-16-13-17-42-19-28)40(8,9)36-33(53-36)22(3)35(41)47/h10-17,19-20,22,29-34,36-37H,2,18H2,1,3-9H3/t20-,22+,29+,30-,31-,32-,33+,34+,36-,37+,41+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)[C@@H]([C@H]([C@H](C([C@@H]3[C@H](O3)[C@H](C2=O)C)(C)C)OC(=O)C4=CN=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Kansui (Plant) Rel Props:Source_db:cmaup_ingredients