4,17-Dioxabicyclo[12.3.2]nonadecane-18-O-tert-butyldimethylsilyl Spiramycin I-d3

Analyte Name

4,17-Dioxabicyclo[12.3.2]nonadecane-18-O-tert-butyldimethylsilyl Spiramycin I-d3

Molecular Formula

C49D3H85N2O14Si

Molecular Weight

960.33

Accurate Mass

959.6193

SMILES

[2H]C([2H])([2H])N(C)[C@H]1CC[C@H](O[C@H]2\C=C\C=C\C[C@@H](C)OC(=O)C[C@H]3OC(C[C@@H](C[C@H]2C)[C@H](O[C@@H]4OC(C)[C@@H](O[C@H]5CC(C)(O)[C@@H](O)[C@@H](C)O5)C(C4O)N(C)C)[C@H]3OC)O[Si](C)(C)CCCC)OC1C

InChI

InChI=1S/C49H88N2O14Si/c1-15-16-24-66(13,14)65-40-26-34-25-29(2)36(61-39-23-22-35(50(8)9)31(4)58-39)21-19-17-18-20-30(3)57-38(52)27-37(62-40)46(56-12)45(34)64-48-43(53)42(51(10)11)44(32(5)60-48)63-41-28-49(7,55)47(54)33(6)59-41/h17-19,21,29-37,39-48,53-55H,15-16,20,22-28H2,1-14H3/b18-17+,21-19+/t29-,30-,31?,32?,33-,34-,35+,36+,37-,39+,40?,41+,42?,43?,44-,45+,46+,47+,48+,49?/m1/s1/i8D3

IUPAC

(1R,3R,4R,5E,7E,10R,14R,18S,19S)-16-[butyl(dimethyl)silyl]oxy-18-[(2S,5S)-5-[(2S,5S,6R)-4,5-dihydroxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19-methoxy-3,10-dimethyl-4-[(2R,5S)-6-methyl-5-[methyl(trideuteriomethyl)amino]tetrahydropyran-2-yl]oxy-11,15-dioxabicyclo[12.3.2]nonadeca-5,7-dien-12-one

Unlabelled CAS Number

93513-15-6

SIL Type

Deuterium

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat