Sulfuric acid--3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(6-amino-6-deoxy-alpha-D-glucopyranosyl)oxy]-2-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]-2-hydroxypropanamide (1/1)
Basic information
- CAS
67814-76-0- Standard SMILES
CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2NC(=O)C(O)CN)OC[C@]1(C)O.O=S(=O)(O)O- InChIKey
DDXRHRXGIWOVDQ-HTKRIHMCSA-N- Molecular formula
- C22H45N5O16S
- Average molar mass
- 667.7 g/mol
- Monoisotopic mass
- 667.25820154
Names & identifiers
- Preferred name
- Sulfuric acid--3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(6-amino-6-deoxy-alpha-D-glucopyranosyl)oxy]-2-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]-2-hydroxypropanamide (1/1)
- IUPAC
- 3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide;sulfuric acid
- English name
- Isepamicin sulfate
- Molecular formula
- C22H45N5O16S
- Molecular weight
- 667.68
Names & synonyms
NCGC00164587-01SCHEMBL1442203CHEMBL3185832Tox21_112213CAS-67814-76-03-amino-N-((1R,2S,3S,4R,5S)-5-amino-4-(((2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)-2-(((2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)tetrahydro-2H-pyran-2-yl)oxy)-3-hydroxycyclohexyl)-2-hydroxypropanamide SulfateSulfuric acid--3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(6-amino-6-deoxy-alpha-D-glucopyranosyl)oxy]-2-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]-2-hydroxypropanamide (1/1)IsecinexacinElpacinSiosecinisepacin
Show more names
CID 20056587hapa-bsulfatesch21420sulfatesch21420) SulphateISEPAMICIN SULFATE
Properties
Computed structural properties
- Topological polar surface area
- 381 Ų
- Hydrogen bond donors
- 14
- Hydrogen bond acceptors
- 20
- Rotatable bonds
- 9
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 899
Physicochemical properties
- Melting point
- 210 °C · >210°C (dec.)
- alpha
- 26 · D26 +110.9° (c = 1 in water as the disulfate hydrate)
- storage temp.
- 2 · Inert atmosphere,2-8°C
- solubility
- Methanol (Slightly), Water (Sparingly)
- form
- Solid
- color
- White to Off-White
- Water Solubility
- 125 mg/mL · Water : 125 mg/mL (Need ultrasonic)
- Stability
- Hygroscopic
- InChIKey
- DDXRHRXGIWOVDQ-DAAHJYLVNA-N
- SMILES
- C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N)NC(=O)[C@H](CN)O)O.OS(=O)(=O)O
- FDA UNII
- 2 L211KBUV · F2L211KBUV
- UNSPSC Code
- 51101500 · 51101500
- NACRES
- 41 · NA.41
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Toxicity
- LD50 in male, female mice, rats (mg/kg): 234, 236, 489, 476 i.v.; 3312, 3320, 3451, 3392 s.c.; >5000 orally both species (Morino)
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
Chemistry & industry
Applications
Useshttp://www.higherbio.com/a/gb2312/product/yuanliaoyao/2011/0711/67814-76-0.html
UsesIsepamicin sulfate (CAS# 67814-76-0) is an aminoglycoside antibiotic with excellent capability of transference from venous blood to bone marrow blood.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: Isepamicin sulfate is an aminoglycoside sulfate salt. It is functionally related to an isepamicin.
Suppliers
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Related reactions
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Compound notes
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