(2S)-2-[(14S)-14-hydroxypentadecyl]-4-methyl-5-oxo-2H-furan-3-carboxylic acid
PubChem CID: 162955068
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-2-[(14S)-14-hydroxypentadecyl]-4-methyl-5-oxo-2H-furan-3-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C21H36O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RJNPNSFGRBJXHX-WMZOPIPTSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -3.707 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.063 |
| Compound Name | (2S)-2-[(14S)-14-hydroxypentadecyl]-4-methyl-5-oxo-2H-furan-3-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 368.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8643868 |
| Inchi | InChI=1S/C21H36O5/c1-16(22)14-12-10-8-6-4-3-5-7-9-11-13-15-18-19(20(23)24)17(2)21(25)26-18/h16,18,22H,3-15H2,1-2H3,(H,23,24)/t16-,18-/m0/s1 |
| Smiles | CC1=C([C@@H](OC1=O)CCCCCCCCCCCCC[C@H](C)O)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Solida (Plant) Rel Props:Source_db:cmaup_ingredients