4-[13-[5-[5-(1-hydroxy-5-oxoundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
PubChem CID: 101600446
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1CCCCCCCCCCCCCC1CCC(C2CCCC2)C1 |
| Np Classifier Class | Acetogenins |
| Deep Smiles | CCCCCCC=O)CCCCCCCCO5)CCCCO5)CCCCCCCCCCCCCC=CCOC5=O)))C)))))))))))))))))))))))))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 | 809.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[13-[5-[5-(1-hydroxy-5-oxoundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H64O6 |
| Scaffold Graph Node Bond Level | O=C1OCC=C1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1 |
| Inchi Key | RLICNSMALRTYLN-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 25.0 |
| Synonyms | squamocin-28-one |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CC1=CCOC1=O, CO, COC |
| Compound Name | 4-[13-[5-[5-(1-hydroxy-5-oxoundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one |
| Exact Mass | 604.47 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 604.47 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 604.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C37H64O6/c1-3-4-5-16-20-31(38)21-18-23-33(39)34-26-27-36(43-34)35-25-24-32(42-35)22-17-14-12-10-8-6-7-9-11-13-15-19-30-28-29(2)41-37(30)40/h28-29,32-36,39H,3-27H2,1-2H3 |
| Smiles | CCCCCCC(=O)CCCC(C1CCC(O1)C2CCC(O2)CCCCCCCCCCCCCC3=CC(OC3=O)C)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 Uvaria Hookeri (Plant) Rel Props:Reference:ISBN:9788172363093 - 2. Outgoing r'ship
FOUND_INto/from Uvaria Narum (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145