(2R)-4-[(2S)-9-[(2S,5R)-5-[(1R,4S)-1,4-dihydroxy-4-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxynonyl]-2-methyl-2H-furan-5-one
PubChem CID: 162945899
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| 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;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R)-4-[(2S)-9-[(2S,5R)-5-[(1R,4S)-1,4-dihydroxy-4-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxynonyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.2 |
| Molecular Formula | C37H66O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HKMBLJVHVBJAIH-KTDFMQKASA-N |
| Fcsp3 | 0.918918918918919 |
| Logs | -4.955 |
| Rotatable Bond Count | 25.0 |
| Logd | 4.811 |
| Compound Name | (2R)-4-[(2S)-9-[(2S,5R)-5-[(1R,4S)-1,4-dihydroxy-4-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxynonyl]-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 | -7.298447400000004 |
| Inchi | InChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-31(39)35-23-24-36(45-35)33(41)21-20-32(40)34-22-19-30(44-34)17-14-11-9-10-13-16-29(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-/m1/s1 |
| Smiles | CCCCCCCCCC[C@@H]([C@@H]1CC[C@@H](O1)[C@H](CC[C@H]([C@H]2CC[C@@H](O2)CCCCCCC[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 Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients