(9S)-9-Deoxo-12-deoxy-9,12-epoxyerythromycin
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Basic information
- CAS
134108-11-5- Standard SMILES
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[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@@H]2O[C@@]1(C)C(=O)[C@H]2C- InChIKey
ICTSNZIBGNEZSK-IDJCWPLSSA-N- Molecular formula
- C37H65NO12
- Average molar mass
- 715.9 g/mol
- Monoisotopic mass
- 715.45067651
Names & identifiers
- Preferred name
- (9S)-9-Deoxo-12-deoxy-9,12-epoxyerythromycin
- IUPAC
- (1R,2R,5R,6S,7S,8R,11R,12S,13S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione
- English name
- 9-deoxo-12-deoxy-9,12-epoxyerythromycin
- Molecular formula
- C37H67NO12
- Molecular weight
- 717.93
Names & synonyms
A 69328(9S)-9-Deoxo-12-deoxy-9,12-epoxyerythromycin9-deoxo-12-deoxy-9,12-epoxyerythromycinErythromycin, 9-deoxo-12-deoxy-9,12-epoxy-, (9S)- (9CI)
Database identifiers
- CAS
134108-11-5- PubChem CID
- 84030
Properties
Computed structural propertiesFilling in
- XLogP
- 4.9
- Topological polar surface area
- 163 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 7
- Heavy atoms
- 50
- Formal charge
- 0
- Complexity
- 1,190
Physicochemical properties
- Boiling point
- 797.778 · 797.778±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.194 · 1.194±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.493 · 13.493±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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