Avermectin A1a, 4′′-Amino-5-O-demethyl-4′′-Deoxy-, (4′′R)-, Benzoate (Salt)

Analyte Name

Avermectin A1a, 4''-Amino-5-O-demethyl-4''-Deoxy-, (4''R)-, Benzoate Salt

CAS Number

160094-16-6

Molecular Formula

C48 H73 N O13 . C7 H6 O2

Molecular Weight

994.21346

Accurate Mass

993.545

SMILES

C/C([C@@H](O[C@]1(C[C@@H]([C@H]([C@@H](O1)C)O[C@]2(C[C@@H]([C@@H]([C@@H](O2)C)N)OC)[H])OC)[H])[C@H](/C=C/C=C3CO[C@]4([C@@]\3([C@@]([H])(C=C([C@H]4O)C)C(O[C@H](C[C@]5(O6)O[C@]([C@@]([H])(C)CC)([C@H](C=C5)C)[H])C7)=O)O)[H])C)=C\C[C@]76[H].O=C(C8=CC=CC=C8)O

InChI

InChI=1S/C48H73NO13.C7H6O2/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-41(50)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)40(49)30(7)56-38;8-7(9)6-4-2-1-3-5-6/h12-15,17-19,25-26,28,30-31,33-45,50,52H,11,16,20-24,49H2,1-10H3;1-5H,(H,8,9)/b13-12+,27-15+,32-14+;/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41+,42-,43+,44-,45+,47+,48+;/m0./s1

IUPAC

(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-5-amino-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2-[(1S)-1-methylpropyl]spiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosa-10,14,16,22-tetraene]-2'-one;benzoic acid

Alternate CAS Number

Free form 121064-68-4

Country of Origin

CANADA

Product Format

Neat