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4-Epitetracycline (hydrochloride)

CAT: 0804-HY-136443-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-136443-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
4-Epitetracycline hydrochloride is a reversible epimer of Tetracycline that can be interconverted in nature. 4-Epitetracycline hydrochloride exhibits antibacterial activity[1][2].
CAS Number
23313-80-6
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Antibiotic; Bacterial
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Purity
99.0
Solubility
10 mM in DMSO
Smiles
O[C@@]1(C2=O)[C@@]([C@H](C(O)=C2C(N)=O)N(C)C)([H])C[C@@]([C@](O)(C3=CC=CC(O)=C43)C)([H])C(C4=O)=C1O.Cl
Molecular Formula
C22H25ClN2O8
Molecular Weight
480.90
Precautions
H302, H315, H319, H335
References & Citations
[1]Lin Z, et al. Effects of two ecological earthworm species on tetracycline degradation performance, pathway and bacterial community structure in laterite soil. J Hazard Mater. 2021 Jun 15;412:125212.|[2]Fritz J W, et al., Simultaneous determination of tetracycline, oxytetracycline, and 4-epitetracycline in milk by high-performance liquid chromatography[J]. Food Chemistry, 2007, 105 (3) : 1297-1301.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, sealed storage, away from moisture and light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Tetracycline

Chemical Information

Epitetracycline hydrochloride
CAS Number23313-80-6
PubChem CID54686189
IUPAC Name(4R,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride
Molecular FormulaC22H25ClN2O8
Molecular Weight480.9
Topological Polar Surface Area182
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count9
Rotatable Bond Count2
Heavy Atom Count33
Formal Charge0
Complexity971
SMILES
C[C@@]1([C@H]2C[C@H]3[C@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.Cl
InChI
InChI=1S/C22H24N2O8.ClH/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30);1H/t9-,10-,15+,21+,22-;/m0./s1
InChIKey
YCIHPQHVWDULOY-DXDJYCPMSA-N
Chemical Structure
2D Structure
2D structure of Epitetracycline hydrochloride
CAS: 23313-80-6
CID: 54686189
Formula: C22H25ClN2O8
MW: 480.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight480.9
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count9
Rotatable Bond Count2
Exact Mass480.1299435
Monoisotopic Mass480.1299435
Topological Polar Surface Area182 Ų
Heavy Atom Count33
Formal Charge0
Complexity971
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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