N-Acetyl-13-dihydrodaunomycin
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Basic information
- CAS
99296-47-6- Standard SMILES
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)O)CC3OC1CC(NC(C)=O)C(O)C(C)O1- InChIKey
IFWQBDPCFWWVSC-BKRFIVTNSA-N- Molecular formula
- C29H33NO11
- Average molar mass
- 571.6 g/mol
- Monoisotopic mass
- 571.20536087
Overview
formed by the conversion of daunorubicin by Streptomyces willmorii; structure given in first source
Names & identifiers
- Preferred name
- N-Acetyl-13-dihydrodaunomycin
- IUPAC
- N-[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide
- English name
- N-acetyl-13-dihydrodaunomycin
- Molecular formula
- C29H33NO11
- Molecular weight
- 571.58
Names & synonyms
99296-47-6N-Acetyl-13-dihydrodaunomycinRefChem:162527N-AcetyldaunorubicinolN-[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamideDTXSID409127943,5,12-Trihydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-[(1-hydroxyethylidene)amino]hexopyranosideN-Acetyl-13(S)-dihydrodaunomycin5,12-Naphthacenedione, 10-[[3-(acetylamino)-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl]oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(1-hydroxyethyl)-1-methoxy-, [8S-[8α,8(R*),10α]]- (9CI)
Database identifiers
- CAS
99296-47-6- PubChem CID
- 127286
- DTXSID
DTXSID40912794
Properties
Computed structural propertiesFilling in
- XLogP
- 2
- Topological polar surface area
- 192 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 5
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 1,020
Physicochemical properties
- Boiling point
- 856.7 · 856.7±65.0 °C(Predicted)
- Density
- 1.53 · 1.53±0.1 g/cm3(Predicted)
- pka
- 7.54 · 7.54±0.60(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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