Goniotricin
PubChem CID: 44559000
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| Compound Synonyms | Goniotricin, CHEMBL449580 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 874.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 4-[2-hydroxy-7-[(2R,5S)-5-[(1S)-1-hydroxy-3-[(2R,3R,5S)-3-hydroxy-5-(2-oxotetradecyl)oxolan-2-yl]propyl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.7 |
| Molecular Formula | C37H64O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CZAWTGJMUZROEX-MTKKOKBRSA-N |
| Fcsp3 | 0.8918918918918919 |
| Logs | -5.461 |
| Rotatable Bond Count | 25.0 |
| Logd | 4.682 |
| Compound Name | Goniotricin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 636.46 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 636.46 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 636.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.970948200000002 |
| Inchi | InChI=1S/C37H64O8/c1-3-4-5-6-7-8-9-10-11-13-17-30(39)25-32-26-34(41)36(45-32)22-20-33(40)35-21-19-31(44-35)18-15-12-14-16-29(38)24-28-23-27(2)43-37(28)42/h23,27,29,31-36,38,40-41H,3-22,24-26H2,1-2H3/t27?,29?,31-,32-,33+,34-,35+,36-/m1/s1 |
| Smiles | CCCCCCCCCCCCC(=O)C[C@@H]1C[C@H]([C@H](O1)CC[C@@H]([C@@H]2CC[C@H](O2)CCCCCC(CC3=CC(OC3=O)C)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Goniothalamus Giganteus (Plant) Rel Props:Source_db:cmaup_ingredients