Medorubicin
Basic information
- CAS
64314-52-9- Standard SMILES
C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O- InChIKey
XVXGYZFARCOVHS-BINOZUKVSA-N- Molecular formula
- C26H27NO10
- Average molar mass
- 513.5 g/mol
- Monoisotopic mass
- 513.16349606
Overview
Medorubicin is a demethoxy derivative of doxorubicin with antineoplastic activity.
Names & identifiers
- Preferred name
- Medorubicin
- IUPAC
- (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-8,10-dihydro-7H-tetracene-5,12-dione
- English name
- Medorubicin
- Molecular formula
- C26H27NO10
- Molecular weight
- 513.49
Names & synonyms
MedorubicinMedorubicina4-Demethoxyadriamycin4-Demethoxydoxorubicin64314-52-9MedorubicineMedorubicin [INN]NU158DGH9E(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-8,10-dihydro-7H-tetracene-5,12-dioneNSC-256438MedorubicinumNSC 256438
Show more names
Idarubicin Impurity 22(7S,9S)-7-[(3-Amino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,9,11-trihydroxy-9-(hydroxyacetyl)-5,12-naphthacenedione
UNII-NU158DGH9EMedorubicine [INN-French]Medorubicinum [INN-Latin]Medorubicina [INN-Spanish]CCRIS 1431NSC256438BRN 60812154-DMA
Database identifiers
- CAS
64314-52-9- PubChem CID
- 498156
- ChEMBL
CHEMBL458336- UNII
- NU158DGH9E
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 197 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 4
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 929
Experimental & physicochemical properties
DrugsPharmaceuticals -> Antibiotics
Physicochemical properties
- Boiling point
- 599.5 °C · 599.5°C (rough estimate)
- Density
- 1.3763 · 1.3763 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
- pka
- 7.75 · 7.75±0.60(Predicted)
- FDA UNII
- 158 DGH9E · NU158DGH9E
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Compound notes
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