Metabolite Doxorubicin deoxaglycone

Name
Doxorubicin deoxaglycone
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
VB2YU5128G
CAS number
Not Available
Weight
Average: 398.367
Monoisotopic: 398.10016754
Chemical Formula
C21H18O8
InChI Key
QHGFPRZWWKUHKF-OAQYLSRUSA-N
InChI
InChI=1S/C21H18O8/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/h2-4,22,24,26,28H,5-8H2,1H3/t21-/m1/s1
IUPAC Name
(8R)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-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
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
ChemSpider
75757
ChEMBL
CHEMBL3508144
ZINC
ZINC000005734148
Predicted Properties
PropertyValueSource
logP2.74Chemaxon
pKa (Strongest Acidic)8.21Chemaxon
pKa (Strongest Basic)-3.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area141.36 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity102.11 m3·mol-1Chemaxon
Polarizability39.83 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon