2-{4-[(3-Amino-2,3,6-trideoxyhexopyranosyl)oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl}-2-oxoethyl acetate
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Basic information
- CAS
30489-04-4- Standard SMILES
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1- InChIKey
BLBUCDKAANQBPH-OMLYRYIZSA-N- Molecular formula
- C29H31NO12
- Average molar mass
- 585.562 g/mol
- Monoisotopic mass
- 585.18462543
Names & identifiers
- Preferred name
- 2-{4-[(3-Amino-2,3,6-trideoxyhexopyranosyl)oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl}-2-oxoethyl acetate
- IUPAC
- 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 acetate
- English name
- 14-O-acetyldoxorubicin
- Molecular formula
- C29H31NO12
- Molecular weight
- 585.56
Names & synonyms
Adriamycin-3-acetateAdriamycin-14-acetate14-O-acetyldoxorubicin(8S,10S)-8-(Acetyloxyacetyl)-10-[(3-amino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-naphthacenedione5,12-Naphthacenedione, 8-[(acetyloxy)acetyl]-10-[(3-amino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, (8S,10S)- (9CI)
Database identifiers
- CAS
30489-04-4- PubChem CID
- 160189
- DTXSID
DTXSID50952808- Nikkaji
- J85.468I
Properties
Physicochemical properties
- Boiling point
- 809.4 · 809.4±65.0 °C(Predicted)
- Density
- 1.56 · 1.56±0.1 g/cm3(Predicted)
- pka
- 7.35 · 7.35±0.60(Predicted)
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Compound notes
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