N-[(E,2S,3S)-1,3-dihydroxyheptadec-4-en-2-yl]hexanamide
PubChem CID: 162871921
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| Topological Polar Surface Area | 69.6 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 358.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | N-[(E,2S,3S)-1,3-dihydroxyheptadec-4-en-2-yl]hexanamide |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C23H45NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KDRQUXQQNFOTAO-TYMMGGBDSA-N |
| Fcsp3 | 0.8695652173913043 |
| Logs | -3.675 |
| Rotatable Bond Count | 19.0 |
| Logd | 4.422 |
| Compound Name | N-[(E,2S,3S)-1,3-dihydroxyheptadec-4-en-2-yl]hexanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 383.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 383.34 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 383.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.525625400000001 |
| Inchi | InChI=1S/C23H45NO3/c1-3-5-7-8-9-10-11-12-13-14-15-17-18-22(26)21(20-25)24-23(27)19-16-6-4-2/h17-18,21-22,25-26H,3-16,19-20H2,1-2H3,(H,24,27)/b18-17+/t21-,22-/m0/s1 |
| Smiles | CCCCCCCCCCCC/C=C/[C@@H]([C@H](CO)NC(=O)CCCCC)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Conyza Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients