6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Basic information
- CAS
38554-25-5- Standard SMILES
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3- InChIKey
QHGFPRZWWKUHKF-UHFFFAOYSA-N- Molecular formula
- C21H18O8
- Average molar mass
- 398.4 g/mol
- Monoisotopic mass
- 398.10016753
Names & identifiers
- Preferred name
- 6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
- IUPAC
- 6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
- English name
- 7-Deoxydoxorubicinone
- Molecular formula
- C21H18O8
- Molecular weight
- 398.36
Names & synonyms
7-Deoxy Doxorubicin Aglycone6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione7-Deoxy Doxorubicin Aglycone (> 75per cent)SCHEMBL2496885SCHEMBL29357295SCHEMBL30408704NSC270536AKOS030242039DB-2294665, 7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (R)-Nsc 2705367-DeoxyadriaMycinone
Show more names
7-Deoxydoxorubicinone7-Deoxydoxorubicin aglycon7-deoxyadriamycin aglycone7-Deoxyepirubicin AglyconeAdriamycin 7-deoxyaglycone7-Deoxydoxorubicin aglyconeDoxorubicin 7-deoxyaglycone7-Deoxy Doxorubicin Aglycone (>
Database identifiers
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 141 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 707
Physicochemical properties
- Melting point
- 205 °C · >205°C (dec.)
- Boiling point
- 742.7 · 742.7±60.0 °C(Predicted)
- Density
- 1.587 · 1.587±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Amber Vial, -20°C Freezer, Under Inert Atmosphere
- solubility
- DMSO (Slightly), Methanol (Slightly, Heated, Sonicated)
- pka
- 7 · 7+-.0.40(Predicted)
- form
- Solid
- color
- Red to Dark Red
- Stability
- Light Sensitive
- FDA UNII
- 2 YU5128G · VB2YU5128G
Chemistry & industry
Applications
UsesA metabolite of Doxorubicin (Dx) (D558000).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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