Analyte Name

N-desmethyl-N-formyl-spinetoram-J

CAS Number

1382419-20-6

Molecular Formula

C42H67NO11

Molecular Weight

761.99

Accurate Mass

761.47

SMILES

C[C@H](O[C@H]1O[C@@H]2C[C@]([H])([C@@]3([H])C2)CC[C@@]4([H])[C@@]([H])(C(C5=O)=C[C@]43[H])CC(O[C@H](CCC[C@@H]([C@H]5C)O[C@@H]6O[C@@H]([C@H](CC6)N(C)C([H])=O)C)CC)=O)[C@@H]([C@H]([C@H]1OC)OCC)OC

InChI

InChI=1S/C42H67NO11/c1-9-27-12-11-13-35(54-37-17-16-34(24(4)50-37)43(6)22-44)23(3)38(46)33-20-31-29(32(33)21-36(45)52-27)15-14-26-18-28(19-30(26)31)53-42-41(48-8)40(49-10-2)39(47-7)25(5)51-42/h20,22-32,34-35,37,39-42H,9-19,21H2,1-8H3/t23-,24-,25+,26-,27+,28-,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1

IUPAC

N-((2R,3S,6R)-6-(((2R,3aR,5aR,5bS,9S,13S,14R,16aS,16bR)-2-(((2R,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-9-ethyl-14-methyl-7,15-dioxo-2,3,3a,4,5,5a,5b,6,7,9,10,11,12,13,14,15,16a,16b-octadecahydro-1H-as-indaceno[3,2-d][1]oxacyclododecin-13-yl)oxy)-2-methyltetrahydro-2H-pyran-3-yl)-N-methylformamide

Country of Origin

CANADA

Product Format

Neat