Metabolite Doxorubicinol deoxaglycone
- Name
- Doxorubicinol deoxaglycone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 400.3787
Monoisotopic: 400.115817616 - Chemical Formula
- C21H20O8
- InChI Key
- IGJIPNOEJDYNRR-QUXALOBESA-N
- InChI
- InChI=1S/C21H20O8/c1-29-12-4-2-3-10-14(12)20(27)16-15(18(10)25)19(26)11-7-21(28,13(23)8-22)6-5-9(11)17(16)24/h2-4,13,22-24,26,28H,5-8H2,1H3/t13?,21-/m1/s1
- IUPAC Name
- (8R)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione
- SMILES
- COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(CC3)C(O)CO)C(O)=C1C2=O
- Reactions
- Doxorubicin Doxorubicin deoxaglycone
- Doxorubicin deoxaglycone Doxorubicinol deoxaglycone
- Doxorubicinol deoxaglycone 4-O-demethyl deoxaglycone doxorubicinol
- 4-O-demethyl deoxaglycone doxorubicinol Demethyldeoxaglycone doxorubicinol 4-O-sulfate
- 4-O-demethyl deoxaglycone doxorubicinol Demethyldeoxaglycone doxorubicinol 4-O-b-glucuronide
- Doxorubicinol deoxaglycone 4-O-demethyl deoxaglycone doxorubicinol
- Doxorubicin deoxaglycone Doxorubicinol deoxaglycone
- Doxorubicin Doxorubicinol
- Doxorubicinol Doxorubicinol deoxaglycone
- Doxorubicinol deoxaglycone 4-O-demethyl deoxaglycone doxorubicinol
- 4-O-demethyl deoxaglycone doxorubicinol Demethyldeoxaglycone doxorubicinol 4-O-sulfate
- 4-O-demethyl deoxaglycone doxorubicinol Demethyldeoxaglycone doxorubicinol 4-O-b-glucuronide
- Doxorubicinol deoxaglycone 4-O-demethyl deoxaglycone doxorubicinol
- Doxorubicinol Doxorubicine hydroxyaglycone
- Doxorubicinol Doxorubicinol deoxaglycone
- Doxorubicin Doxorubicin deoxaglycone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 182.253 predictedDeepCCS 1.0 (2019) [M+H]+ 184.64856 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.56108 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 23935799
- ChEMBL
- CHEMBL3508143
- Predicted Properties
Property Value Source Water Solubility 0.541 mg/mL ALOGPS logP 1.92 ALOGPS logP 2.12 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 8.75 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 144.52 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 102.87 m3·mol-1 Chemaxon Polarizability 40.33 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon