Doxorubicin 14-valerate

Base Information

• Chemical Name: Doxorubicin 14-valerate
• CAS No.: 80287-44-1
• Molecular Formula: C₃₂H₃₇NO₁₂
• Molecular Weight: 627.645
• UNII: VX84V04LL9
• DSSTox Substance ID: DTXSID501026345
• Wikidata: Q27292067
• Mol file: 80287-44-1.mol

Synonyms:Doxorubicin 14-valerate;Adriamycin 14-valerate;80287-44-1;UNII-VX84V04LL9;VX84V04LL9;Valrubicin impurity, doxorubicin valerate [USP];2-((2S,4S)-4-((3-Amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl)-2-oxoethyl pentanoate;Pentanoic acid, 2-((2S,4S)-4-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-2-naphthacenyl)-2-oxoethyl ester;DTXSID501026345;Q27292067;VALRUBICIN IMPURITY, DOXORUBICIN VALERATE [USP IMPURITY];[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] pentanoate;2-((2S,4S)-4-(((2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl)-2-oxoethyl pentanoate;2-((2S,4S)-4-((3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-2,5,12-TRIHYDROXY-7-METHOXY-6,11-DIOXO-1,2,3,4,6,11-HEXAHYDROTETRACEN-2-YL)-2-OXOETHYL PENTANOATE;PENTANOIC ACID, 2-((2S,4S)-4-((3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-1,2,3,4,6,11-HEXAHYDRO-2,5,12-TRIHYDROXY-7-METHOXY-6,11-DIOXO-2-NAPHTHACENYL)-2-OXOETHYL ESTER

Chemical Property of Doxorubicin 14-valerate

Chemical Property:

• XLogP3: 2.7
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 10
• Exact Mass: 627.23157562
• Heavy Atom Count: 45
• Complexity: 1130

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCCC(=O)OCC(=O)C1(CC(C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)OC5CC(C(C(O5)C)O)N)O
• Isomeric SMILES: CCCCC(=O)OCC(=O)[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O