Deacetyluvaricin
PubChem CID: 44138071
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | deacetyluvaricin, CHEMBL503744 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1CCCCCCCCCCCCCC1CCC(C2CCCC2)C1 |
| Np Classifier Class | Acetogenins |
| Deep Smiles | CCCCCCCCCC[C@H][C@H]CC[C@@H]O5)[C@H]CC[C@@H]O5)[C@@H]CCCCCCCCCCCCC=C[C@H]OC5=O)))C))))))))))))))))O))))))))))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC1OCCC1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1 |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 768.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R)-4-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 11.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H66O6 |
| Scaffold Graph Node Bond Level | O=C1OCC=C1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1 |
| Inchi Key | URLVCROWVOSNPT-NEFGGMINSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 25.0 |
| Synonyms | deacetyluvaricin |
| Esol Class | Poorly soluble |
| Functional Groups | CC1=CCOC1=O, CO, COC |
| Compound Name | Deacetyluvaricin |
| Exact Mass | 606.486 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.486 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 606.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C37H66O6/c1-3-4-5-6-7-13-16-19-22-31(38)33-24-26-35(42-33)36-27-25-34(43-36)32(39)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)41-37(30)40/h28-29,31-36,38-39H,3-27H2,1-2H3/t29-,31-,32-,33-,34-,35-,36-/m1/s1 |
| Smiles | CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCCCC3=C[C@H](OC3=O)C)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Linear polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Reference:ISBN:9788185042145