Molecular Identity
Idarubicin
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID: 42890
Idarubicin is a deoxy hexoside, an anthracycline antibiotic and a monosaccharide derivative. It derives from a hydride of a tetracene.
2D Structure
Properties
C26H27NO9
Molecular Formula
497.50
Molecular Weight
g/mol
497.1686
Exact Mass
Da
1.9
XLogP
Drug-like (Lipinski: < 5)
177
TPSA
May have limited oral absorption
5
H-Bond Donors
10
H-Bond Acceptors
912
Complexity
SMILES
Canonical SMILES
SMILES: CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)OIsomeric SMILES
SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)OSynonyms(20)
IDARUBICIN58957-92-94-Demethoxydaunorubicin4-DemethoxydaunomycinIdarubicinaIdarubicineIdarubicinumZavedosZRP63D75JWNSC 256439DTXSID7023142CHEBI:42068(7S,9S)-9-acetyl-7-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,9,11-trihydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione5,12-Naphthacenedione, 9-acetyl-7-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,9,11-trihydroxy-, (7S-cis)-(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydronaphthacen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Idarubicin
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