(2S)-2-methyl-4-[(2S,10R,13S)-2,10,13-trihydroxy-13-[(2R,5R)-5-[(2R,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2H-furan-5-one
PubChem CID: 162994025
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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 | (2S)-2-methyl-4-[(2S,10R,13S)-2,10,13-trihydroxy-13-[(2R,5R)-5-[(2R,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.2 |
| Molecular Formula | C37H66O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DDFDZKSKODBLSR-OGLMTUKXSA-N |
| Fcsp3 | 0.918918918918919 |
| Logs | -5.517 |
| Rotatable Bond Count | 25.0 |
| Logd | 4.656 |
| Compound Name | (2S)-2-methyl-4-[(2S,10R,13S)-2,10,13-trihydroxy-13-[(2R,5R)-5-[(2R,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-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(40)33-21-23-35(44-33)36-24-22-34(45-36)32(41)20-19-29(38)16-13-10-9-11-14-17-30(39)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]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@H](CC[C@@H](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