Metabolite Demethyldeoxaglycone doxorubicinol 4-O-b-glucuronide
- Name
- Demethyldeoxaglycone doxorubicinol 4-O-b-glucuronide
- Description
- Not Available
- Structure
Structure for Demethyldeoxaglycone doxorubicinol 4-O-b-glucuronide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 562.48
Monoisotopic: 562.132255517 - Chemical Formula
- C26H26O14
- InChI Key
- ZIBUYHYVRPAANO-PHFPILCYSA-N
- InChI
- InChI=1S/C26H26O14/c27-7-12(28)26(38)5-4-8-10(6-26)18(31)14-15(16(8)29)19(32)13-9(17(14)30)2-1-3-11(13)39-25-22(35)20(33)21(34)23(40-25)24(36)37/h1-3,12,20-23,25,27-29,31,33-35,38H,4-7H2,(H,36,37)/t12?,20?,21?,22?,23?,25?,26-/m1/s1
- IUPAC Name
- 6-{[(8R)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-5,12-dioxo-5,7,8,9,10,12-hexahydrotetracen-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- OCC(O)[C@@]1(O)CCC2=C(C1)C(O)=C1C(=O)C3=C(C(OC4OC(C(O)C(O)C4O)C(O)=O)=CC=C3)C(=O)C1=C2O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- Not Available
- Predicted Properties
Property Value Source logP 0.029 Chemaxon pKa (Strongest Acidic) 2.63 Chemaxon pKa (Strongest Basic) -3.6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 14 Chemaxon Hydrogen Donor Count 9 Chemaxon Polar Surface Area 251.74 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 130.4 m3·mol-1 Chemaxon Polarizability 53.74 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon