(10aS)-7,10a-dihydroxy-3,11-dimethyl-1,2-dihydrocyclopenta[b]anthracene-5,10-dione
PubChem CID: 101040422
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CC3CCCC3CC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | Occcccc6)C=O)C=CC=CC)CCC5=C[C@]9C%13=O))O))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CC3CCCC3CC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 724.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (10aS)-7,10a-dihydroxy-3,11-dimethyl-1,2-dihydrocyclopenta[b]anthracene-5,10-dione |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H16O4 |
| Scaffold Graph Node Bond Level | O=C1C2=CC3=CCCC3=CC2C(=O)c2ccccc21 |
| Inchi Key | LDRJNHRRFNKXLV-IBGZPJMESA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | isokigelinol |
| Esol Class | Soluble |
| Functional Groups | CO, cC(=O)C1=CC2=C(C)CCC2=C(C)C1, cC(C)=O, cO |
| Compound Name | (10aS)-7,10a-dihydroxy-3,11-dimethyl-1,2-dihydrocyclopenta[b]anthracene-5,10-dione |
| Exact Mass | 308.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 308.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H16O4/c1-9-3-5-12-10(2)19(23)16(8-14(9)12)17(21)15-7-11(20)4-6-13(15)18(19)22/h4,6-8,20,23H,3,5H2,1-2H3/t19-/m0/s1 |
| Smiles | CC1=C2C=C3C(=O)C4=C(C=CC(=C4)O)C(=O)[C@@]3(C(=C2CC1)C)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
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