(2S)-4-[(2R)-2-hydroxy-12-[(2R,5S)-5-[(1S,4S,5R)-1,4,5-trihydroxydodecyl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one
PubChem CID: 162848775
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S)-4-[(2R)-2-hydroxy-12-[(2R,5S)-5-[(1S,4S,5R)-1,4,5-trihydroxydodecyl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.7 |
| Molecular Formula | C33H60O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WYLPUBYVBIPLKH-WLIMWUMPSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -5.106 |
| Rotatable Bond Count | 24.0 |
| Logd | 4.536 |
| Compound Name | (2S)-4-[(2R)-2-hydroxy-12-[(2R,5S)-5-[(1S,4S,5R)-1,4,5-trihydroxydodecyl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.434 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.434 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 568.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.633783200000003 |
| Inchi | InChI=1S/C33H60O7/c1-3-4-5-10-15-18-29(35)30(36)20-21-31(37)32-22-19-28(40-32)17-14-12-9-7-6-8-11-13-16-27(34)24-26-23-25(2)39-33(26)38/h23,25,27-32,34-37H,3-22,24H2,1-2H3/t25-,27+,28+,29+,30-,31-,32-/m0/s1 |
| Smiles | CCCCCCC[C@H]([C@H](CC[C@@H]([C@@H]1CC[C@H](O1)CCCCCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Source_db:cmaup_ingredients