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Tiamulin Fumarate - 95%, high purity , CAS No.55297-96-6
Basic Description
Synonyms
Acetic acid, ((2-(diethylamino)ethyl)thio)-, 6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester (3aS-(3aalpha,4beta,5alpha,6alpha,8beta,9alpha,9abeta,10S*))-, (E)-2-butenedioate (1:1) (salt) | Acetic a
Specifications & Purity
≥95%
Storage Temp
Store at -20°C,Argon charged
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Prenol lipids
Subclass
Diterpenoids
Intermediate Tree Nodes
Mutilane diterpenoids - Mutilin derivatives
Direct Parent
Pleuromutilin and derivatives
Alternative Parents
Unsaturated fatty acids Dicarboxylic acids and derivatives Trialkylamines Secondary alcohols Ketones Carboxylic acid esters Amino acids and derivatives Sulfenyl compounds Dialkylthioethers Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Not available
Substituents
Pleuromutilin - Dicarboxylic acid or derivatives - Unsaturated fatty acid - Fatty acid - Fatty acyl - Amino acid or derivatives - Carboxylic acid ester - Ketone - Secondary alcohol - Tertiary amine - Tertiary aliphatic amine - Thioether - Dialkylthioether - Sulfenyl compound - Carboxylic acid derivative - Carboxylic acid - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organosulfur compound - Organic oxygen compound - Organopnictogen compound - Alcohol - Carbonyl group - Organic oxide - Aliphatic homopolycyclic compound
Description
This compound belongs to the class of organic compounds known as pleuromutilin and derivatives. These are mutilins with a hydroxyacetate derivative attached to the C8 carbon atom of the cyclopenta[8]annulene moiety.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
Pubchem Sid
504769719
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504769719
IUPAC Name
(E)-but-2-enedioic acid;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate
INCHI
InChI=1S/C28H47NO4S.C4H4O4/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28;5-3(6)1-2-4(7)8/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t19-,20+,22-,24+,25+,26-,27+,28+;/m1./s1
InChIKey
YXQXDXAHCSEVSD-GCYNEOGWSA-N
Smiles
CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C.C(=CC(=O)O)C(=O)O
Isomeric SMILES
CCN(CC)CCSCC(=O)O[C@@H]1C[C@@]([C@H]([C@@H]([C@@]23CC[C@H]([C@@]1([C@@H]2C(=O)CC3)C)C)C)O)(C)C=C.C(=C/C(=O)O)\C(=O)O
PubChem CID
23725049
Molecular Weight
609.81
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Moisture sensitive
Molecular Weight
609.800 g/mol
XLogP3
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
10
Rotatable Bond Count
12
Exact Mass
609.334 Da
Monoisotopic Mass
609.334 Da
Topological Polar Surface Area
167.000 Ų
Heavy Atom Count
42
Formal Charge
0
Complexity
888.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
8
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
1
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
1
Covalently-Bonded Unit Count
2
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