Metabolite Doxorubicin-semiquinone

Name
Doxorubicin-semiquinone
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 545.542
Monoisotopic: 545.190259402
Chemical Formula
C27H31NO11
InChI Key
YKZNDFRCOGWQLG-UHFFFAOYSA-N
InChI
InChI=1S/C27H31NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22-23,25,29,31,33,35-36H,6-9,28H2,1-2H3/q-1
IUPAC Name
{7-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-12-oxido-5,7,8,9,10,12-hexahydrotetracen-5-yl}oxidanyl
SMILES
COC1=CC=CC2=C1C([O])C1=C(C2[O-])C(O)=C2CC(O)(CC(OC3CC(N)C(O)C(C)O3)C2=C1O)C(=O)CO
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Human Metabolome Database
HMDB0060822
ChEBI
169429
Predicted Properties
PropertyValueSource
logP-1.8Chemaxon
pKa (Strongest Acidic)8.72Chemaxon
pKa (Strongest Basic)9.67Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count12Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area194.99 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity156.74 m3·mol-1Chemaxon
Polarizability56.08 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon