(5S)-5-Methyl-3-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,2a(2)R,5R,5a(2)R)-octahydro-5a(2)-[(1S)-1-hydroxyundecyl][2,2a(2)-bifuran]-5-yl]tridecyl]-2(5H)-furanone
PubChem CID: 44575506
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL447889, SCHEMBL11961377, DTXSID801100524, (5S)-5-Methyl-3-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,2a(2)R,5R,5a(2)R)-octahydro-5a(2)-[(1S)-1-hydroxyundecyl][2,2a(2)-bifuran]-5-yl]tridecyl]-2(5H)-furanone, 164991-79-1 |
|---|---|
| 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;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S)-2-methyl-4-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.8 |
| Molecular Formula | C37H66O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QFFLFGFTHVFFDL-GIPZGXSBSA-N |
| Fcsp3 | 0.918918918918919 |
| Logs | -6.258 |
| Rotatable Bond Count | 25.0 |
| Logd | 4.534 |
| Compound Name | (5S)-5-Methyl-3-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,2a(2)R,5R,5a(2)R)-octahydro-5a(2)-[(1S)-1-hydroxyundecyl][2,2a(2)-bifuran]-5-yl]tridecyl]-2(5H)-furanone |
| 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 | -7.071647400000003 |
| Inchi | InChI=1S/C37H66O8/c1-3-4-5-6-7-8-9-13-19-31(40)33-21-23-35(44-33)36-24-22-34(45-36)32(41)20-15-14-17-29(38)16-11-10-12-18-30(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](CCCC[C@@H](CCCCC[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 Muricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all