2-(1,2-diacetyloxypropyl)-14-(2-methyl-5-oxo-2H-furan-4-yl)tetradecanoic acid
PubChem CID: 46879378
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| Compound Synonyms | CHEMBL1080095 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 699.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P25929, P25101 |
| Iupac Name | 2-(1,2-diacetyloxypropyl)-14-(2-methyl-5-oxo-2H-furan-4-yl)tetradecanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 6.5 |
| Molecular Formula | C26H42O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NZDLKRNSMSJUTP-UHFFFAOYSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -3.936 |
| Rotatable Bond Count | 20.0 |
| Logd | 3.124 |
| Compound Name | 2-(1,2-diacetyloxypropyl)-14-(2-methyl-5-oxo-2H-furan-4-yl)tetradecanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 482.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.588306800000002 |
| Inchi | InChI=1S/C26H42O8/c1-18-17-22(26(31)32-18)15-13-11-9-7-5-6-8-10-12-14-16-23(25(29)30)24(34-21(4)28)19(2)33-20(3)27/h17-19,23-24H,5-16H2,1-4H3,(H,29,30) |
| Smiles | CC1C=C(C(=O)O1)CCCCCCCCCCCCC(C(C(C)OC(=O)C)OC(=O)C)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bryopsis Pennata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all