Kansuinin D
PubChem CID: 12070586
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| Compound Synonyms | KANSUININ D, ((1R,2R,4S,5S,6R,7R,9S,10S,11S,13R,15R)-2,5,7,9-tetraacetyloxy-10-benzoyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo(11.2.1.02,6)hexadecan-11-yl) pyridine-3-carboxylate, [(1R,2R,4S,5S,6R,7R,9S,10S,11S,13R,15R)-2,5,7,9-tetraacetyloxy-10-benzoyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-11-yl] pyridine-3-carboxylate, CHEMBL500170, 672945-82-3 |
|---|---|
| Topological Polar Surface Area | 217.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,4S,5S,6R,7R,9S,10S,11S,13R,15R)-2,5,7,9-tetraacetyloxy-10-benzoyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-11-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C41H47NO15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SAPRIFGFGXNNHU-DJLDFQDYSA-N |
| Fcsp3 | 0.5121951219512195 |
| Logs | -3.419 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.705 |
| Compound Name | Kansuinin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 793.295 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 793.295 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 793.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.185867273684211 |
| Inchi | InChI=1S/C41H47NO15/c1-20-18-40(56-26(7)46)29(31(20)51-23(4)43)32(52-24(5)44)21(2)33(53-25(6)45)34(54-37(48)27-14-11-10-12-15-27)36(55-38(49)28-16-13-17-42-19-28)39(8,9)35-30(47)22(3)41(40,50)57-35/h10-17,19-20,22,29,31-36,50H,2,18H2,1,3-9H3/t20-,22+,29+,31-,32-,33-,34+,35-,36+,40+,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]3C(=O)[C@H]([C@]2(O3)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