(2S)-4-[(2S)-2-hydroxy-12-[(2R,5S)-5-[(2S,5S)-5-[(1S)-1-hydroxydecyl]oxolan-2-yl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one
PubChem CID: 10483311
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| Compound Synonyms | CHEMBL108607 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S)-4-[(2S)-2-hydroxy-12-[(2R,5S)-5-[(2S,5S)-5-[(1S)-1-hydroxydecyl]oxolan-2-yl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 9.8 |
| Molecular Formula | C35H62O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XCXFDOLZQKIYBP-GRSBAPKZSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -5.392 |
| Rotatable Bond Count | 23.0 |
| Logd | 5.181 |
| Compound Name | (2S)-4-[(2S)-2-hydroxy-12-[(2R,5S)-5-[(2S,5S)-5-[(1S)-1-hydroxydecyl]oxolan-2-yl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.455 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.455 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 578.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.072425000000003 |
| Inchi | InChI=1S/C35H62O6/c1-3-4-5-6-9-14-17-20-31(37)32-23-24-34(41-32)33-22-21-30(40-33)19-16-13-11-8-7-10-12-15-18-29(36)26-28-25-27(2)39-35(28)38/h25,27,29-34,36-37H,3-24,26H2,1-2H3/t27-,29-,30+,31-,32-,33-,34-/m0/s1 |
| Smiles | CCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@@H]2CC[C@H](O2)CCCCCCCCCC[C@@H](CC3=C[C@@H](OC3=O)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all