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
- Doxorubicin Doxorubicin-semiquinone
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- Human Metabolome Database
- HMDB0060822
- ChEBI
- 169429
- Predicted Properties
Property Value Source logP -1.8 Chemaxon pKa (Strongest Acidic) 8.72 Chemaxon pKa (Strongest Basic) 9.67 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 194.99 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 156.74 m3·mol-1 Chemaxon Polarizability 56.08 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