Analyte Name

Tacrolimus Dehydro Impurity

CAS Number

129212-37-9

Molecular Formula

C44H67NO11

Molecular Weight

786.02

SMILES

O[C@H]1[C@H](OC)C[C@H](/C=C([C@@H](OC([C@@H]2CCCCN2C3=O)=O)[C@H](C)/C=C/C([C@@H](CC=C)/C=C(C)/C[C@H](C)C[C@H](OC)[C@](O4)([H])[C@@H](OC)C[C@@H](C)[C@]4(O)C3=O)=O)\C)CC1

InChI

InChI=1S/C44H67NO11/c1-10-13-32-21-26(2)20-27(3)22-37(53-8)40-38(54-9)24-30(6)44(51,56-40)41(48)42(49)45-19-12-11-14-33(45)43(50)55-39(28(4)15-17-34(32)46)29(5)23-31-16-18-35(47)36(25-31)52-7/h10,15,17,21,23,27-28,30-33,35-40,47,51H,1,11-14,16,18-20,22,24-25H2,2-9H3/b17-15-,26-21+,29-23+/t27-,28+,30+,31-,32-,33-,35+,36+,37-,38-,39-,40+,44+/m0/s1

IUPAC

(1R,9S,12S,13R,14E,17S,18E,21S,23S,24R,25S,27R)-17-allyl-1-hydroxy-12-[(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxy-cyclohexyl]-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacosa-14,18-diene-2,3,10,16-tetrone

Country of Origin

CANADA

Product Format

Neat