Analyte Name

Temsirolimus Isomer C-d3

Molecular Formula

C56H84D3NO16

Molecular Weight

1033.31

Accurate Mass

1032.62

SMILES

[H][C@@]1(N(CCCC1)C(C2(O[C@@](C[C@@H](/C(C)=C/C=C/C=C/[C@H](C[C@H](C3=O)C)C)OC)([H])CC[C@@H](C)C2=O)O)=O)C(O[C@@](CC([C@@H](/C=C(C)/[C@H]([C@H]3OC)O)C)=O)([C@H](C)C[C@]4(C[C@H]([C@@H](CC4)OC(C(C([2H])([2H])[2H])(CO)CO)=O)OC)[H])[H])=O

InChI

InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-35(3)51(63)56(67,73-41)53(65)57-24-16-15-19-42(57)52(64)71-46(30-43(60)36(4)26-39(7)49(62)50(70-11)48(61)38(6)25-33)37(5)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-38,40-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,39-26+/t33-,35-,36-,37-,38-,40+,41+,42+,44-,45+,46+,47-,49-,50+,56?/m1/s1/i8D3

IUPAC

(1R,2R,4S)-4-((2R)-2-((3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,34aS)-9,28-dihydroxy-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-1,5,11,27,29-pentaoxo-1,4,5,6,9,10,11,12,13,14,21,22,23,24,25,26,27,28,29,31,32,33,34,34a-tetracosahydro-3H-23,28-epoxypyrido[2,1-c][1]oxa[4]azacyclohentriacontin-3-yl)propyl)-2-methoxycyclohexyl 2,2-bis(hydroxymethyl)propanoate-3,3,3-d3

Unlabelled CAS Number

1027067-40-8

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat