13-Deoxydoxorubicin
(7S,9R)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Molecular Identity
13-Deoxydoxorubicin
(7S,9R)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID: 9829419
2D Structure
Properties
C27H31NO10
Molecular Formula
529.50
Molecular Weight
g/mol
529.1948
Exact Mass
Da
2.3
XLogP
Drug-like (Lipinski: < 5)
189
TPSA
May have limited oral absorption
6
H-Bond Donors
11
H-Bond Acceptors
903
Complexity
SMILES
Canonical SMILES
SMILES: CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(CCO)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=C(C4=O)C(=CC=C5)OC)O)(CCO)O)N)OSynonyms(20)
13-DeoxydoxorubicinGPX-1001S9VO1DQG5628290-43-7UNII-1S9VO1DQG55,12-Naphthacenedione, 10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(2-hydroxyethyl)-1-methoxy-, (8R,10S)-GPX1005,12-NAPHTHACENEDIONE, 10-((3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-7,8,9,10-TETRAHYDRO-6,8,11-TRIHYDROXY-8-(2-HYDROXYETHYL)-1-METHOXY-, (8R,10S)-(8R,10S)-10-(((2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl)oxy)-6,8,11-trihydroxy-8-(2-hydroxyethyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione(8R,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyethyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dioneRefChem:78429orb1944843CHEMBL3249110SCHEMBL18659500DB05706
Data from PubChem (NCBI)
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