Analyte Name

Mono-Methylated Fidaxomicin

CAS Number

2987177-46-6

Molecular Formula

C53H76Cl2O18

Molecular Weight

1072.07

Accurate Mass

1070.4409

SMILES

ClC1=C(C(C(O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)OC)OC/C3=C\C=C/C[C@H](O)/C(C)=C/[C@H](CC)C(O[C@@H]4OC(C)([C@H]([C@@H]([C@@H]4O)O)OC(C(C)C)=O)C)/C(C)=C/C(C)=C/C[C@@]([H])([C@H](O)C)OC3=O)C)=O)=C(C(Cl)=C1OC)O)CC

InChI

InChI=1S/C53H76Cl2O18/c1-14-31-23-27(6)34(57)19-17-16-18-32(24-67-52-46(66-13)42(61)44(30(9)68-52)70-50(64)36-33(15-2)37(54)45(65-12)38(55)39(36)58)49(63)69-35(29(8)56)21-20-26(5)22-28(7)43(31)71-51-41(60)40(59)47(53(10,11)73-51)72-48(62)25(3)4/h16-18,20,22-23,25,29-31,34-35,40-44,46-47,51-52,56-61H,14-15,19,21,24H2,1-13H3/b17-16-,26-20+,27-23+,28-22+,32-18+/t29-,30-,31+,34+,35+,40-,41+,42+,43?,44-,46+,47+,51-,52-/m1/s1

IUPAC

[6-[[(3E,5E,8S,9E,11S,12R,13E,15E,18S)-12-[(2R,3S,4R,5S)-3,4-dihydroxy-6,6-dimethyl-5-(2-methylpropanoyloxy)tetrahydropyran-2-yl]oxy-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-4-hydroxy-5-methoxy-2-methyl-tetrahydropyran-3-yl] 3,5-dichloro-2-ethyl-6-hydroxy-4-methoxy-benzoate

Country of Origin

CANADA

Product Format

Neat