Metabolite Demethyldeoxaglycone doxorubicinol 4-O-sulfate
- Name
- Demethyldeoxaglycone doxorubicinol 4-O-sulfate
- Description
- Not Available
- Structure
Structure for Demethyldeoxaglycone doxorubicinol 4-O-sulfate
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 466.41
Monoisotopic: 466.056982574 - Chemical Formula
- C20H18O11S
- InChI Key
- AQNSIDSVPKNANM-VLFLDKFOSA-N
- InChI
- InChI=1S/C20H18O11S/c21-7-12(22)20(27)5-4-8-10(6-20)18(25)14-15(16(8)23)19(26)13-9(17(14)24)2-1-3-11(13)31-32(28,29)30/h1-3,12,21-23,25,27H,4-7H2,(H,28,29,30)/t12?,20-/m1/s1
- IUPAC Name
- [(8R)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-5,12-dioxo-5,7,8,9,10,12-hexahydrotetracen-1-yl]oxidanesulfonic acid
- SMILES
- OCC(O)[C@@]1(O)CCC2=C(C1)C(O)=C1C(=O)C3=C(C(=O)C1=C2O)C(OS(O)(=O)=O)=CC=C3
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- Not Available
- Predicted Properties
Property Value Source logP -0.68 Chemaxon pKa (Strongest Acidic) -2.6 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 198.89 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 108.38 m3·mol-1 Chemaxon Polarizability 43.82 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon