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Erythromycin estolate

CAT: 0804-HY-N7121-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N7121-03Size:100 mg
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Description
Erythromycin estolate is the Erythromycin derivative[1], is a macrolide antibiotic used in the treatment of a wide variety of bacterial infections. Erythromycin estolate causes several cases of liver injury which mostly include cholestatic hepatitis. Erythromycin estolate toxicity is related to its inhibitory effect on bile acid transport[2].
CAS Number
3521-62-8
UNSPSC
12352005
Hazard Statement
H302, H317, H334
Target
Aminotransferases (Transaminases) ; Antibiotic; Bacterial; Dengue Virus; Flavivirus
Type
Natural Products
Related Pathways
Anti-infection; Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/erythromycin-estolate.html
Purity
98.0
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
CCCCCCCCCCCCOS(=O)(O)=O.CCC(O[C@H]([C@H](C[C@@H](C)O1)N(C)C)[C@]1([H])O[C@@H]2[C@H]([C@@H]([C@H](C(O[C@@H]([C@@](C)(O)[C@H](O)[C@@H](C)C([C@H](C)C[C@]2(O)C)=O)CC)=O)C)O[C@@]3([H])C[C@](C)([C@@H](O)[C@H](C)O3)OC)C)=O
Molecular Formula
C52H97NO18S
Molecular Weight
1056.39
Precautions
H302, H317, H334
References & Citations
[1]Lu X, et al. Integrated systems toxicology approaches identified the possible involvement of ABC transporters pathway in erythromycin estolate-induced liver injury in rat. Food Chem Toxicol. 2014 Mar;65:343-55.|[2]Wang X, et al., Erythromycin Estolate Is a Potent Inhibitor Against HCoV-OC43 by Directly Inactivating the Virus Particle. Front Cell Infect Microbiol. 2022 Jul 7;12:905248.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture)
Scientific Category
Natural Products
Clinical Information
Launched

Chemical Information

Erythromycin Estolate

Erythromycin estolate is an aminoglycoside sulfate salt and an erythromycin derivative. It has a role as an enzyme inhibitor. It contains an erythromycin A 2'-propanoate.

CAS Number3521-62-8
PubChem CID441371
IUPAC Name[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] propanoate;dodecyl hydrogen sulfate
Molecular FormulaC52H97NO18S
Molecular Weight1056.4
Topological Polar Surface Area272
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count19
Rotatable Bond Count22
Heavy Atom Count72
Formal Charge0
Complexity1550
SMILES
CCCCCCCCCCCCOS(=O)(=O)O.CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)OC(=O)CC)(C)O)C)C)O)(C)O
InChI
InChI=1S/C40H71NO14.C12H26O4S/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3;2-12H2,1H3,(H,13,14,15)/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-;/m1./s1
InChIKey
AWMFUEJKWXESNL-JZBHMOKNSA-N
Chemical Structure
2D Structure
2D structure of Erythromycin Estolate
CAS: 3521-62-8
CID: 441371
Formula: C52H97NO18S
MW: 1056.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1056.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count19
Rotatable Bond Count22
Exact Mass1055.64263642
Monoisotopic Mass1055.64263642
Topological Polar Surface Area272 Ų
Heavy Atom Count72
Formal Charge0
Complexity1550
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
E003-5GErythromycin Estolate
A17671-50Erythromycin estolate 50mg
TRC-E650000-5GErythromycin Estolate (>85%)
A17671-1000Erythromycin estolate 1g
A17671-500Erythromycin estolate 500mg
A17671-100Erythromycin estolate 100mg
082720Erythromycin Estolate for Lab Use
A17671-10mM-DErythromycin estolate 10mM * 1mL in DMSO
E3454-03-01Erythromycin Estolate (Erythromycin 2'-propanoate Dodecyl Sulfate Salt)

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