Metabolite 4-O-demethyl deoxaglycone doxorubicinol
- Name
- 4-O-demethyl deoxaglycone doxorubicinol
- Description
- Not Available
- Structure
Structure for 4-O-demethyl deoxaglycone doxorubicinol
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 386.356
Monoisotopic: 386.10016754 - Chemical Formula
- C20H18O8
- InChI Key
- CFDPRVCIBVUZSE-VLFLDKFOSA-N
- InChI
- InChI=1S/C20H18O8/c21-7-12(23)20(28)5-4-8-10(6-20)18(26)14-15(16(8)24)19(27)13-9(17(14)25)2-1-3-11(13)22/h1-3,12,21-24,26,28H,4-7H2/t12?,20-/m1/s1
- IUPAC Name
- (8R)-8-(1,2-dihydroxyethyl)-1,6,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione
- SMILES
- OCC(O)[C@@]1(O)CCC2=C(C1)C(O)=C1C(=O)C3=C(C(O)=CC=C3)C(=O)C1=C2O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- ChemSpider
- 58139382
- ChEMBL
- CHEMBL3706501
- Predicted Properties
Property Value Source logP 2.63 Chemaxon pKa (Strongest Acidic) 8.08 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 155.52 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 98.39 m3·mol-1 Chemaxon Polarizability 38.31 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon