(2S)-2-hydroxy-N-[(E,2S,3S,4S)-1,3,4-trihydroxyoctadec-8-en-2-yl]octadecanamide
PubChem CID: 162812317
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| Topological Polar Surface Area | 110.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 599.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S)-2-hydroxy-N-[(E,2S,3S,4S)-1,3,4-trihydroxyoctadec-8-en-2-yl]octadecanamide |
| Prediction Hob | 0.0 |
| Xlogp | 11.6 |
| Molecular Formula | C36H71NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JWEAJQTXONIOSM-QDPKHKLCSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -5.684 |
| Rotatable Bond Count | 32.0 |
| Logd | 3.504 |
| Compound Name | (2S)-2-hydroxy-N-[(E,2S,3S,4S)-1,3,4-trihydroxyoctadec-8-en-2-yl]octadecanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 597.533 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 597.533 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 598.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.976489200000003 |
| Inchi | InChI=1S/C36H71NO5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34(40)36(42)37-32(31-38)35(41)33(39)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h21,23,32-35,38-41H,3-20,22,24-31H2,1-2H3,(H,37,42)/b23-21+/t32-,33-,34-,35-/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@@H](CO)[C@@H]([C@H](CCC/C=C/CCCCCCCCC)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gynochthodes Umbellata (Plant) Rel Props:Source_db:cmaup_ingredients