N-((1S,2R,3E,7Z)-1-((beta-D-Glucopyranosyloxy)methyl)-2-hydroxy-3,7-heptadecadien-1-yl)hexadecanamide
PubChem CID: 11802827
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 127842-89-1, N-((1S,2R,3E,7Z)-1-((beta-D-Glucopyranosyloxy)methyl)-2-hydroxy-3,7-heptadecadien-1-yl)hexadecanamide, N-[(1S,2R,3E,7Z)-1-[(beta-D-Glucopyranosyloxy)methyl]-2-hydroxy-3,7-heptadecadien-1-yl]hexadecanamide, CHEMBL501809, DTXSID701115384, N-[(1S,2R,3E,7Z)-1-[(I(2)-D-Glucopyranosyloxy)methyl]-2-hydroxy-3,7-heptadecadien-1-yl]hexadecanamide |
|---|---|
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 824.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | N-[(2S,3R,4E,8Z)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide |
| Prediction Hob | 0.0 |
| Xlogp | 10.3 |
| Molecular Formula | C40H75NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VCLOTRNDBUPTQD-BASWENMZSA-N |
| Fcsp3 | 0.875 |
| Logs | -2.347 |
| Rotatable Bond Count | 32.0 |
| Logd | 4.663 |
| Compound Name | N-((1S,2R,3E,7Z)-1-((beta-D-Glucopyranosyloxy)methyl)-2-hydroxy-3,7-heptadecadien-1-yl)hexadecanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 697.549 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 697.549 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 698.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -8.777941799999999 |
| Inchi | InChI=1S/C40H75NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,27,29,33-35,37-40,42-43,45-47H,3-18,20,22-26,28,30-32H2,1-2H3,(H,41,44)/b21-19-,29-27+/t33-,34+,35+,37+,38-,39+,40+/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CC/C=C\CCCCCCCCC)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all