(2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]tetracosanamide
PubChem CID: 132487838
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4204614 |
|---|---|
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 981.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]tetracosanamide |
| Prediction Hob | 0.0 |
| Xlogp | 13.9 |
| Molecular Formula | C48H91NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WJKBJBJBUDIMHM-JVEWFWEPSA-N |
| Fcsp3 | 0.8958333333333334 |
| Logs | -0.246 |
| Rotatable Bond Count | 40.0 |
| Logd | -2.057 |
| Compound Name | (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]tetracosanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 825.669 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 825.669 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 826.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -11.3128748 |
| Inchi | InChI=1S/C48H91NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(56)49-40(39-57-48-46(55)45(54)44(53)43(38-50)58-48)41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h26,28,34,36,40-46,48,50-55H,3-25,27,29-33,35,37-39H2,1-2H3,(H,49,56)/b28-26+,36-34+/t40-,41+,42+,43+,44+,45-,46+,48+/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=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)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sauromatum Giganteum (Plant) Rel Props:Source_db:cmaup_ingredients