(E)-N-[3,4,12-trihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexadec-9-enamide
PubChem CID: 11136363
Connections displayed (default: 10).
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| Topological Polar Surface Area | 189.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 848.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (E)-N-[3,4,12-trihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexadec-9-enamide |
| Prediction Hob | 0.0 |
| Xlogp | 7.8 |
| Molecular Formula | C40H77NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KNARYUCFPVYOGC-BBBSYOMNSA-N |
| Fcsp3 | 0.925 |
| Logs | -3.285 |
| Rotatable Bond Count | 33.0 |
| Logd | 4.512 |
| Compound Name | (E)-N-[3,4,12-trihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexadec-9-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 731.555 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 731.555 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 732.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.322628599999999 |
| Inchi | InChI=1S/C40H77NO10/c1-3-5-7-9-10-11-12-13-14-15-16-20-24-28-35(45)41-32(30-50-40-39(49)38(48)37(47)34(29-42)51-40)36(46)33(44)27-23-19-17-18-22-26-31(43)25-21-8-6-4-2/h11-12,31-34,36-40,42-44,46-49H,3-10,13-30H2,1-2H3,(H,41,45)/b12-11+/t31?,32?,33?,34-,36?,37-,38+,39-,40-/m1/s1 |
| Smiles | CCCCCC/C=C/CCCCCCCC(=O)NC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(C(CCCCCCCC(CCCCCC)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Conyza Bonariensis (Plant) Rel Props:Source_db:cmaup_ingredients