Asimitrin
PubChem CID: 11422308
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| Compound Synonyms | asimitrin, (2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2S,3R,5R)-3-hydroxy-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one, (2S)-4-((2R,13R)-2,13-dihydroxy-13-((2S,3R,5R)-3-hydroxy-5-((2R,5R)-5-((1R)-1-hydroxyundecyl)oxolan-2-yl)oxolan-2-yl)tridecyl)-2-methyl-2H-furan-5-one, CHEMBL446217 |
|---|---|
| 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)-4-[(2R,13R)-2,13-dihydroxy-13-[(2S,3R,5R)-3-hydroxy-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 9.3 |
| Molecular Formula | C37H66O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NNTXABWKPQWPML-SDNTZQKYSA-N |
| Fcsp3 | 0.918918918918919 |
| Logs | -6.147 |
| Rotatable Bond Count | 25.0 |
| Logd | 4.484 |
| Compound Name | Asimitrin |
| 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 | -7.997747400000003 |
| Inchi | InChI=1S/C37H66O8/c1-3-4-5-6-7-11-14-17-20-30(39)33-22-23-34(44-33)35-26-32(41)36(45-35)31(40)21-18-15-12-9-8-10-13-16-19-29(38)25-28-24-27(2)43-37(28)42/h24,27,29-36,38-41H,3-23,25-26H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+,35+,36-/m0/s1 |
| Smiles | CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]2C[C@H]([C@@H](O2)[C@@H](CCCCCCCCCC[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 Asimina Triloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all