Reticulatacin
PubChem CID: 10438442
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| Compound Synonyms | reticulatacin, CHEMBL444743, 4-[(15S)-15-hydroxy-15-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 692.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[(15S)-15-hydroxy-15-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 12.9 |
| Molecular Formula | C37H68O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BDGWQMLWIGDEKO-TZYWOTFASA-N |
| Fcsp3 | 0.918918918918919 |
| Logs | -5.034 |
| Rotatable Bond Count | 28.0 |
| Logd | 5.428 |
| Compound Name | Reticulatacin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.507 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.507 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 592.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.807865200000004 |
| Inchi | InChI=1S/C37H68O5/c1-3-4-5-6-7-8-14-17-20-23-26-33(38)35-28-29-36(42-35)34(39)27-24-21-18-15-12-10-9-11-13-16-19-22-25-32-30-31(2)41-37(32)40/h30-31,33-36,38-39H,3-29H2,1-2H3/t31?,33-,34-,35-,36-/m0/s1 |
| Smiles | CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CCCCCCCCCCCCCCC2=CC(OC2=O)C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients