(2R)-4-[9-[(2R,5S)-5-[(1R,4R)-1,4-dihydroxy-4-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
PubChem CID: 44591855
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| Compound Synonyms | CHEMBL448616 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 801.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R)-4-[9-[(2R,5S)-5-[(1R,4R)-1,4-dihydroxy-4-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 9.7 |
| Molecular Formula | C37H66O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VZEPVAAWZDUQLP-JOARZRRZSA-N |
| Fcsp3 | 0.918918918918919 |
| Logs | -5.066 |
| Rotatable Bond Count | 25.0 |
| Logd | 4.995 |
| Compound Name | (2R)-4-[9-[(2R,5S)-5-[(1R,4R)-1,4-dihydroxy-4-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.481 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.481 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 622.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.163153600000005 |
| Inchi | InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(38)35-25-26-36(44-35)33(40)23-22-32(39)34-24-21-30(43-34)19-16-13-10-8-9-12-15-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,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)CCCCCCCCCC3=C[C@H](OC3=O)C)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients