Basic information
- CAS
112452-23-0- 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(NCCOC)[C@H](C)[C@@H](O)[C@]1(C)O- InChIKey
KWYPBTFVCXEUKG-HBKDEBGTSA-N- Molecular formula
- C40H76N2O13
- Average molar mass
- 793 g/mol
- Monoisotopic mass
- 792.53474048
Names & identifiers
- Preferred name
- 9-N-(2-Methoxyethyl)erythromycylamine
- IUPAC
- (3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethylamino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
Names & synonyms
9-N-(2-Methoxyethyl)erythromycylamine112452-23-09-Deoxo-9-((2-methoxyethyl)amino)-erythromycin, (9S)-9-Deoxo-9-[(2-methoxyethyl)amino]-erythromycin, (9S)-(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-10-(2-methoxyethylamino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
Database identifiers
- CAS
112452-23-0- PubChem CID
- 480960
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 198 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 11
- Heavy atoms
- 55
- Formal charge
- 0
- Complexity
- 1,200
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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