(2S)-4-[(2R,8R)-8-[(2R,5R)-5-[(2R,5S)-5-[(5S,6S)-5,6-dihydroxyhexadecyl]oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one
PubChem CID: 44559068
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| Compound Synonyms | CHEMBL455824 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 833.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S)-4-[(2R,8R)-8-[(2R,5R)-5-[(2R,5S)-5-[(5S,6S)-5,6-dihydroxyhexadecyl]oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.8 |
| Molecular Formula | C37H66O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CXWUDOBKRFRXAX-KWENDKABSA-N |
| Fcsp3 | 0.918918918918919 |
| Logs | -5.42 |
| Rotatable Bond Count | 25.0 |
| Logd | 4.723 |
| Compound Name | (2S)-4-[(2R,8R)-8-[(2R,5R)-5-[(2R,5S)-5-[(5S,6S)-5,6-dihydroxyhexadecyl]oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.476 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.476 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 638.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.071647400000003 |
| Inchi | InChI=1S/C37H66O8/c1-3-4-5-6-7-8-9-12-18-31(39)32(40)19-15-14-17-30-21-22-35(44-30)36-24-23-34(45-36)33(41)20-13-10-11-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3/t27-,29+,30-,31-,32-,33+,34+,35+,36+/m0/s1 |
| Smiles | CCCCCCCCCC[C@@H]([C@H](CCCC[C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCC[C@H](CC3=C[C@@H](OC3=O)C)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all