(17R,18R,21R,22S)-reticulation-1
PubChem CID: 11376806
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| Compound Synonyms | (17R,18R,21R,22S)-reticulation-1, CHEMBL2269126, DTXSID601105035, BDBM50004701, 166022-35-1, (5S)-3-[(15R)-15-Hydroxy-15-[(2R,5R)-tetrahydro-5-[(1S)-1-hydroxytridecyl]-2-furanyl]pentadecyl]-5-methyl-2(5H)-furanone |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1CCCCCCCCCCCCCCCC1CCCC1 |
| Np Classifier Class | Acetogenins |
| Deep Smiles | CCCCCCCCCCCC[C@@H][C@H]CC[C@@H]O5)[C@@H]CCCCCCCCCCCCCCC=C[C@@H]OC5=O)))C))))))))))))))))))O))))))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC1OCCC1CCCCCCCCCCCCCCCC1CCCO1 |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 692.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S)-4-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 12.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H68O5 |
| Scaffold Graph Node Bond Level | O=C1OCC=C1CCCCCCCCCCCCCCCC1CCCO1 |
| Inchi Key | BDGWQMLWIGDEKO-WAEODVKJSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 28.0 |
| Synonyms | reticulatain-2 |
| Esol Class | Poorly soluble |
| Functional Groups | CC1=CCOC1=O, CO, COC |
| Compound Name | (17R,18R,21R,22S)-reticulation-1 |
| Exact Mass | 592.507 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.507 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 592.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C37H68O5/c1-3-4-5-6-7-8-14-17-20-23-26-33(38)35-28-29-36(42-35)34(39)27-24-21-18-15-12-10-9-11-13-16-19-22-25-32-30-31(2)41-37(32)40/h30-31,33-36,38-39H,3-29H2,1-2H3/t31-,33-,34+,35+,36+/m0/s1 |
| Smiles | CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCCCC2=C[C@@H](OC2=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:9788171360536