(2S,3S,4R,9E)-1,3,4-trihydroxyl-2-[(2'R)-2'-hydroxytetracosanoylamino]-9-octadecene
PubChem CID: 11765141
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (2S,3S,4R,9E)-1,3,4-trihydroxyl-2-[(2'R)-2'-hydroxytetracosanoylamino]-9-octadecene, CHEBI:69540, (2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-9-en-2-yl]tetracosanamide, Q27137880 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 687.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-9-en-2-yl]tetracosanamide |
| Prediction Hob | 0.0 |
| Xlogp | 14.9 |
| Molecular Formula | C42H83NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NDAGVZHFRAVTBZ-VYECVMTFSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -2.084 |
| Rotatable Bond Count | 38.0 |
| Logd | 5.392 |
| Compound Name | (2S,3S,4R,9E)-1,3,4-trihydroxyl-2-[(2'R)-2'-hydroxytetracosanoylamino]-9-octadecene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 681.627 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 681.627 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 682.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -11.149793600000002 |
| Inchi | InChI=1S/C42H83NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h25,27,38-41,44-47H,3-24,26,28-37H2,1-2H3,(H,43,48)/b27-25+/t38-,39+,40+,41-/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCC/C=C/CCCCCCCC)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients