(2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxydocos-11-en-2-yl]tetracosanamide
PubChem CID: 162853842
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| Topological Polar Surface Area | 110.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 746.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxydocos-11-en-2-yl]tetracosanamide |
| Prediction Hob | 0.0 |
| Xlogp | 17.1 |
| Molecular Formula | C46H91NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JRXLSZDYBOXACC-IIVPYLGKSA-N |
| Fcsp3 | 0.9347826086956522 |
| Logs | -2.14 |
| Rotatable Bond Count | 42.0 |
| Logd | 5.603 |
| Compound Name | (2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxydocos-11-en-2-yl]tetracosanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 737.69 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 737.69 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 738.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -12.594463199999998 |
| Inchi | InChI=1S/C46H91NO5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-44(50)46(52)47-42(41-48)45(51)43(49)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h25,27,42-45,48-51H,3-24,26,28-41H2,1-2H3,(H,47,52)/b27-25+/t42-,43+,44+,45-/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCC/C=C/CCCCCCCCCC)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Coerulescens (Plant) Rel Props:Source_db:cmaup_ingredients