Rapamycin 31,42-Bis(2,2,5-trimethyl-1,3-dioxane-5-carboxylate)-d3

Analyte Name

Rapamycin 31,42-Bis(2,2,5-trimethyl-1,3-dioxane-5-carboxylate)-d3

Molecular Formula

C67H100D3NO19

Molecular Weight

1229.55

Accurate Mass

1228.73

SMILES

O=C(N1CCCC[C@]1(C(O[C@]([H])([C@@H](C[C@@H](C[C@H]2OC)CC[C@H]2OC(C3(C([2H])([2H])[2H])COC(C)(OC3)C)=O)C)CC([C@H](C)/C=C(C)/[C@@H](OC(C4(C)COC(C)(OC4)C)=O)[C@@H](OC)C([C@@H](C5)C)=O)=O)=O)[H])C([C@]([C@H](C)CC6)(O)O[C@@]6(C[C@H](OC)/C(C)=C/C=C/C=C/[C@H]5C)[H])=O

InChI

InChI=1S/C67H103NO19/c1-40-22-18-17-19-23-41(2)52(77-14)34-48-27-25-46(7)67(76,87-48)58(71)59(72)68-29-21-20-24-49(68)60(73)84-53(43(4)32-47-26-28-51(54(33-47)78-15)85-61(74)65(12)36-80-63(8,9)81-37-65)35-50(69)42(3)31-45(6)56(57(79-16)55(70)44(5)30-40)86-62(75)66(13)38-82-64(10,11)83-39-66/h17-19,22-23,31,40,42-44,46-49,51-54,56-57,76H,20-21,24-30,32-39H2,1-16H3/b19-17+,22-18+,41-23+,45-31+/t40-,42-,43-,44-,46-,47+,48+,49+,51-,52+,53+,54-,56-,57+,67-/m1/s1/i12D3

IUPAC

(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-3-((R)-1-((1S,3R,4R)-4-((2,2-dimethyl-5-(methyl-d3)-1,3-dioxane-5-carbonyl)oxy)-3-methoxycyclohexyl)propan-2-yl)-27-hydroxy-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-1,5,11,28,29-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-23,27-epoxypyrido[2,1-c][1]oxa[4]azacyclohentriacontin-9-yl 2,2,5-trimethyl-1,3-dioxane-5-carboxylate

Unlabelled CAS Number

1401284-72-7

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat