Analyte Name

20-Hydroxy Tacrolimus

CAS Number

1186414-49-2

Molecular Formula

C44H72NO12

Molecular Weight

807.05

Accurate Mass

806.51

SMILES

O[C@H]1[C@H](OC)C[C@H](/C=C([C@@H](OC([C@@H]2CCCCN23)=[OH])[C@H](C)[C@@H](O)CC([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)C(O)C3=O)=O)\C)CC1

InChI

InChI=1S/C44H72NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-41,46-47,49,51-52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,41?,44+/m0/s1

IUPAC

(3S,4R,5S,8R,12S,14S,15R,16S,18R,19R,26aS,E)-8-allyl-5,19,20-trihydroxy-3-((E)-1-((1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl)-14,16-dimethoxy-4,10,12,18-tetramethyl-1-(l3-oxidaneylidene)-1,3,4,5,6,11,12,13,14,15,16,17,18,19,20,23,24,25,26,26a-icosahydro-7H-15,19-epoxypyrido[2,1-c][1]oxa[4]azacyclotricosine-7,21(8H)-dione

Country of Origin

CANADA

Product Format

Neat