Analyte Name

8-epi-Pimecrolimus

Molecular Formula

C43H68ClNO11

Molecular Weight

810.46

Accurate Mass

809.45

SMILES

O[C@@H](CC([C@@H](CC)/C=C(C)/C[C@H](C)C[C@@H]1OC)=O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@H](Cl)[C@H](OC)C2)OC([C@@H]3CCCCN3C(C([C@@]4(O)[C@H](C)C[C@H](OC)[C@@H]1O4)=O)=O)=O

InChI

InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30-,31-,32-,33-,35+,36-,37-,38+,39+,43+/m0/s1

IUPAC

(3S,4R,5S,8S,12S,14S,15R,16S,18R,19R,26aS,E)-3-((E)-1-((1R,3R,4S)-4-Chloro-3-methoxycyclohexyl)prop-1-en-2-yl)-8-ethyl-5,19-dihydroxy-14,16-dimethoxy-4,10,12,18-tetramethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1]oxa[4]azacyclotricosine-1,7,20,21(4H,23H)-tetraone

Country of Origin

CANADA

Product Format

Neat