2,5-Cyclohexadiene-1,4-dione, 2,2'-methylenebis(3,6-dihydroxy-5-tridecyl-
PubChem CID: 417291
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| Compound Synonyms | 13917-35-6, MRU4UWP81Z, 2,5-Cyclohexadiene-1,4-dione, 2,2'-methylenebis(3,6-dihydroxy-5-tridecyl-, NSC88927, UNII-MRU4UWP81Z, NSC 88927, NSC-88927, 2,2'-Methylenebis(3,6-dihydroxy-5-tridecyl-2,5-cyclohexadiene-1,4-dione), 2-[(2,5-dihydroxy-3,6-dioxo-4-tridecylcyclohexa-1,4-dien-1-yl)methyl]-3,6-dihydroxy-5-tridecylcyclohexa-2,5-diene-1,4-dione, 2,5-Cyclohexadiene-1,4-dione, 2,2'-methylenebis[3,6-dihydroxy-5-tridecyl-, CHEMBL1981599, DTXSID00160951, P-BENZOQUINONE, 2,2'-METHYLENEBIS(3,6-DIHYDROXY-5-TRIDECYL-, 2-[(2,5-dihydroxy-3,6-dioxo-4-tridecyl-cyclohexa-1,4-dien-1-yl)methyl]-3,6-dihydroxy-5-tridecyl-1,4-benzoquinone |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C(CC2CC(C)CCC2C)C1 |
| Np Classifier Class | Benzoquinones |
| Deep Smiles | CCCCCCCCCCCCCC=CO)C=O)C=CC6=O))O))CC=CO)C=O)C=CC6=O))O))CCCCCCCCCCCCC |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCC(O)C(CC2CC(O)CCC2O)C1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(2,5-dihydroxy-3,6-dioxo-4-tridecylcyclohexa-1,4-dien-1-yl)methyl]-3,6-dihydroxy-5-tridecylcyclohexa-2,5-diene-1,4-dione |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 13.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H60O8 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)C(CC2=CC(=O)C=CC2=O)=C1 |
| Inchi Key | UJRBGYWAIIVDNE-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 26.0 |
| Synonyms | ardisin |
| Esol Class | Insoluble |
| Functional Groups | CC1=C(O)C(=O)C(C)=C(O)C1=O |
| Compound Name | 2,5-Cyclohexadiene-1,4-dione, 2,2'-methylenebis(3,6-dihydroxy-5-tridecyl- |
| Exact Mass | 656.429 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 656.429 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 656.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C39H60O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-32(40)36(44)30(37(45)33(28)41)27-31-38(46)34(42)29(35(43)39(31)47)26-24-22-20-18-16-14-12-10-8-6-4-2/h40,42,45,47H,3-27H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)O)CC2=C(C(=O)C(=C(C2=O)O)CCCCCCCCCCCCC)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Japonica (Plant) Rel Props:Reference:ISBN:9788185042114