Erythromycin, 3''-O-demethyl-12-deoxy-
Basic information
- CAS
33442-56-7- Standard SMILES
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C- InChIKey
CLQUUOKNEOQBSW-HYABICGWSA-N- Molecular formula
- C36H65NO12
- Average molar mass
- 703.9 g/mol
- Monoisotopic mass
- 703.45067651
Names & identifiers
- Preferred name
- Erythromycin, 3''-O-demethyl-12-deoxy-
- IUPAC
- (3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-4-[(2R,4R,5R,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12-dihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
- English name
- 3'-Demethyl-12-deoxyerythromycin
- Molecular formula
- C36H65NO12
- Molecular weight
- 703.9
Names & synonyms
33442-56-7Erythromycin, 3''-O-demethyl-12-deoxy-(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-4-[(2R,4R,5R,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12-dihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione3'-Demethyl-12-deoxyerythromycin3''-O-Demethyl-12-deoxyerythromycinErythromycin impurity KUNII-CNU33KS9VFDTXSID00187087(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-4-(((2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-6-(((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-14-ethyl-7,12-dihydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dioneIE167812Erythromycin EP Impurity K;Erythromycin D(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-4-{[(2R,4R,5R,6S)-4,5-Dihydroxy-4,6-dimethyloxan-2-yl]oxy}-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12-dihydroxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione
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Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 185 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 6
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,110
Physicochemical properties
- Boiling point
- 815.2 · 815.2±65.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- pka
- 13.49 · 13.49±0.70(Predicted)
- FDA UNII
- 33 KS9VF · CNU33KS9VF
Chemistry & industry
Applications
UsesErythromycin D is impurity of Erythromycin, which is an antibiotic.
Related reactions
0 records
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Compound notes
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