Analyte Name

Tylvalosin isobutyl-d9

Molecular Formula

C53 D9 H78 N O19

Molecular Weight

1051.31

Accurate Mass

1050.644

SMILES

[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])C(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@H]2[C@H](O[C@@H]3[C@@H](C)[C@@H](CC(=O)O[C@H](CC)[C@@H](CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)\C=C(/C)\C=C\C(=O)[C@H](C)C[C@@H]3CC=O)OC(=O)C)O[C@H](C)[C@@H](O)[C@@H]2N(C)C

InChI

InChI=1S/C53H87NO19/c1-16-38-36(26-65-51-49(64-15)48(63-14)45(61)32(8)67-51)22-28(4)17-18-37(57)29(5)23-35(19-20-55)46(30(6)39(69-34(10)56)24-41(59)70-38)73-52-47(43(54(12)13)44(60)31(7)68-52)72-42-25-53(11,62)50(33(9)66-42)71-40(58)21-27(2)3/h17-18,20,22,27,29-33,35-36,38-39,42-52,60-62H,16,19,21,23-26H2,1-15H3/b18-17+,28-22+/t29-,30+,31-,32-,33+,35+,36-,38-,39-,42+,43+,44-,45-,46-,47-,48-,49-,50+,51-,52+,53-/m1/s1/i2D3,3D3,21D2,27D

IUPAC

[(2S,3S,4R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-4-acetoxy-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-6-methyl-tetrahydropyran-3-yl]oxy-4-hydroxy-2,4-dimethyl-tetrahydropyran-3-yl] 2,2,3,4,4,4-hexadeuterio-3-(trideuteriomethyl)butanoate

Unlabelled CAS Number

63409-12-1

SIL Type

Deuterium

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Impurity; Stable Isotope Labelled; API

Product Format

Neat

API Family

Tylvalosin

Purity

>95% (HPLC)