5-O-demethyl-4''-deoxy-4''-(formylamino)-Avermectin A1a

Analyte Name

5-O-demethyl-4''-deoxy-4''-(formylamino)-Avermectin A1a

CAS Number

625448-04-6

Molecular Formula

C49 H73 N O14

Molecular Weight

900.102

Accurate Mass

899.503

SMILES

CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](NC=O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C\6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2)C=C[C@@H]1C

InChI

InChI=1S/C49H73NO14/c1-11-26(2)44-29(5)17-18-48(64-44)23-35-20-34(63-48)16-15-28(4)43(27(3)13-12-14-33-24-57-46-42(52)30(6)19-36(47(53)60-35)49(33,46)54)61-40-22-38(56-10)45(32(8)59-40)62-39-21-37(55-9)41(50-25-51)31(7)58-39/h12-15,17-19,25-27,29,31-32,34-46,52,54H,11,16,20-24H2,1-10H3,(H,50,51)/b13-12+,28-15+,33-14+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,48+,49+/m0/s1

IUPAC

N-[(2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(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)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]formamide

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat