16-Doxyl-stearic acid methyl ester
PubChem CID: 2724322
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| Compound Synonyms | 16-Doxyl-stearic acid methyl ester, 59719-53-8, 2-ETHYL-2-(15-METHOXY-15-OXOPENTADECYL)-4,4-DIMETHYL-3-OXAZOLIDINYLOXY, methyl 16-DOXYL-stearate, 16-doxylstearic acid methyl ester, CHEBI:184307, 2-ethyl-2-(14-methoxycarbonyl-tetradecyl)-4,4-dimethyl-oxazolidin-3-yloxyl, AKOS015893934, 2-Ethyl-2-(15-methoxy-15-oxopentadecyl)-4,4-dimethyl-3-oxazolidinyloxy, free radical |
|---|---|
| Topological Polar Surface Area | 39.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 427.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Xlogp | 7.2 |
| Molecular Formula | C23H44NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XVQIOHOXFFTSLD-UHFFFAOYSA-N |
| Fcsp3 | 0.9565217391304348 |
| Logs | -4.966 |
| Rotatable Bond Count | 17.0 |
| Logd | 4.531 |
| Compound Name | 16-Doxyl-stearic acid methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 398.327 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.327 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 398.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.7253696000000005 |
| Inchi | InChI=1S/C23H44NO4/c1-5-23(24(26)22(2,3)20-28-23)19-17-15-13-11-9-7-6-8-10-12-14-16-18-21(25)27-4/h5-20H2,1-4H3 |
| Smiles | CCC1(N(C(CO1)(C)C)[O])CCCCCCCCCCCCCCC(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tylophora Ovata (Plant) Rel Props:Source_db:cmaup_ingredients