N-[(2R,3S,4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide
PubChem CID: 14331918
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| Topological Polar Surface Area | 69.6 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 546.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | N-[(2R,3S,4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide |
| Prediction Hob | 0.0 |
| Xlogp | 11.9 |
| Molecular Formula | C34H65NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GMWIWVUTMCBDSP-LLKLRSEKSA-N |
| Fcsp3 | 0.8529411764705882 |
| Logs | -3.644 |
| Rotatable Bond Count | 29.0 |
| Logd | 5.453 |
| Compound Name | N-[(2R,3S,4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 535.496 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 535.496 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 535.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -8.972367600000004 |
| Inchi | InChI=1S/C34H65NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,27,29,32-33,36-37H,3-18,20,22-26,28,30-31H2,1-2H3,(H,35,38)/b21-19+,29-27+/t32-,33+/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](/C=C/CC/C=C/CCCCCCCCC)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calendula Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients