Basic information
- CAS
147920-22-7- Standard SMILES
NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1N- InChIKey
RNGSOMJZBMQKAG-HJKCZAIBSA-N- Molecular formula
- C22H45N7O9
- Average molar mass
- 551.6 g/mol
- Monoisotopic mass
- 551.32787604
Overview
has potent activity against methicillin-resistant Staphylococcus aureus; structure given in first source
Names & identifiers
- Preferred name
- 2''-Amino-2''-deoxyarbekacin
- IUPAC
- (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,3R,4R,5S,6R)-3,4-diamino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
- English name
- 2''-amino-2''-deoxyarbekacin
- Molecular formula
- C22H45N7O9
- Molecular weight
- 551.63
Names & synonyms
2''-Amino-2''-deoxyarbekacin147920-22-7DTXSID60163842RefChem:79988DTXCID60863332''-Amino-2''-deoxy-arbekacinD-Streptamine, O-2,3-diamino-2,3-dideoxy-alpha-D-glucopyranosyl-(1-6)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl-(1-4))-N(sup 1)-(4-amino-2-hydroxy-1-oxobutyl)-2-deoxy-, (S)-D-Streptamine, O-2,3-diamino-2,3-dideoxy-alpha-D-glucopyranosyl-(1-6)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl-(1-4))-N1-(4-amino-2-hydroxy-1-oxobutyl)-2-deoxy-, (S)-(2S)-4-Amino-N-{(1R,2S,3S,4R,5S)-5-amino-2-[(2,3-diamino-2,3-dideoxy-alpha-D-glucopyranosyl)oxy]-4-[(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanamideD-Streptamine, O-2,3-diamino-2,3-dideoxy-α-D-glucopyranosyl-(1→6)-O-[2,6-diamino-2,3,4,6-tetradeoxy-α-D-erythro-hexopyranosyl-(1→4)]-N1-(4-amino-2-hydroxy-1-oxobutyl)-2-deoxy-, (S)- (9CI)
Database identifiers
- CAS
147920-22-7
Properties
Computed structural properties
- XLogP
- -7
- Topological polar surface area
- 303 Ų
- Hydrogen bond donors
- 11
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 10
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 758
Physicochemical properties
- Boiling point
- 880.9 · 880.9±65.0 °C(Predicted)
- Density
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- pka
- 13.11 · 13.11±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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