4-[13-[5-[5-(1,5-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl]-3,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one
PubChem CID: 14779587
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1CCCCCCCCCCCCCC1CCC(C2CCCC2)C1 |
| Np Classifier Class | Acetogenins |
| Deep Smiles | CCCCCCCCCCCCCCCO5)CCCCO5)CCCCCCCCCCCCCC=CCOC5=O)))C))))))O)))))))))))O))))))))))O)))))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC1OCCC1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1 |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 833.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[13-[5-[5-(1,5-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl]-3,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H66O8 |
| Scaffold Graph Node Bond Level | O=C1OCC=C1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1 |
| Inchi Key | TWTBOPCYWWNZHH-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 25.0 |
| Synonyms | panalicin |
| Esol Class | Poorly soluble |
| Functional Groups | CC1=CCOC1=O, CO, COC |
| Compound Name | 4-[13-[5-[5-(1,5-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl]-3,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one |
| Exact Mass | 638.476 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.476 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 638.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C37H66O8/c1-3-4-5-11-15-29(38)17-14-19-32(41)34-23-25-36(45-34)35-24-22-33(44-35)31(40)18-13-10-8-6-7-9-12-16-30(39)21-20-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3 |
| Smiles | CCCCCCC(CCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCC(CCC3=CC(OC3=O)C)O)O)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 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