Analyte Name

Aclarubicin-13CD3

Molecular Formula

13C C41 D3 H50 N O15

Molecular Weight

815.879

Accurate Mass

815.364

SMILES

[2H][13C]([2H])([2H])OC(=O)[C@@H]1c2cc3C(=O)c4cccc(O)c4C(=O)c3c(O)c2[C@H](C[C@]1(O)CC)O[C@H]5C[C@@H]([C@H](O[C@H]6C[C@H](O)[C@H](O[C@H]7CCC(=O)[C@H](C)O7)[C@H](C)O6)[C@H](C)O5)N(C)C

InChI

InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1/i7+1D3

IUPAC

trideuterio(113C)methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

SIL Type

Carbon, Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Stable Isotope Labelled

Product Format

Neat