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Valnemulin-[d6] Trifluoroacetic Acid Salt

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General Information
Catalog: BLP-007565
Molecular Formula: C33H47D6F3N2O7S
Molecular Weight: 684.88

Chemical Structure

Description	Valnemulin-[d6] Trifluoroacetic Acid Salt is the labelled salt of Valnemulin. Valnemulin is a pleuromutilin antibiotic which inhibits protein synthesis in bacteria by binding the peptidyl transferase enzyme in the 50s ribosomal subunit.
Synonyms	Valnemulin-d6 TFA; 2-[[2-[[(2R)-2-Amino-3-methyl-1-oxobutyl]amino]-1,1-dimethylethyl-d6]thio]acetic Acid (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-Ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl Ester Trifluoroacetic Acid Salt; Econor-d6 Trifluoroacetic Acid Salt; Valnemulin-d6 Trifluoroacetic Acid Salt
IUPAC Name	[(1S,2R,3S,4S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]-1,1,1,3,3,3-hexadeuteriopropan-2-yl]sulfanylacetate;2,2,2-trifluoroacetic acid
Related CAS	101312-92-9 (unlabelled free base) 1217627-44-5 (free base)
Canonical SMILES	CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N)C.C(=O)(C(F)(F)F)O
InChI	InChI=1S/C31H52N2O5S.C2HF3O2/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31;3-2(4,5)1(6)7/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37);(H,6,7)/t19-,20-,22+,24+,25-,26-,29+,30?,31?;/m0./s1/i6D3,7D3;
InChI Key	QWGJFTBUXJFDQX-USEJLPGDSA-N
Melting Point	128-131°C (dec.)
Purity	≥96%; ≥98% atom D
Solubility	Soluble in DMSO (Slightly), Methanol (Slightly)
Appearance	White to Off-white Solid
Storage	Store at -20°C, Under Inert Atmosphere