Molecule ID: 86289907

IUPAC Name: 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)-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxo-2-propan-2-ylspiro[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]acetamide

Description: The molecule is an avermectin analogue that is eprinomectin B1a in which the butan-2-yl substituent of the spiroketal moiety is replaced by an isopropyl group. It is an avermectin analogue, a member of acetamides, a semisynthetic derivative, an organic heteropentacyclic compound, a spiroketal and a disaccharide derivative.

SMILES: CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C/C[C@@H]4C[C@@H](C[C@]5(C=C[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@]54O)C[C@@H]2OC)O[C@@H](C)[C@@H]1N=C(C)O

SELFIES: [C][O][C@H1][C][C@H1][Branch2][#Branch1][=N][O][C@H1][C@H1][Branch1][C][C][O][C@@H1][Branch2][=Branch1][O][O][C@@H1][/C][Branch1][C][C][=C][/C][C@@H1][C][C@@H1][Branch2][Ring1][#Branch2][C][C@][Branch2][Ring1][C][C][=C][C@H1][Branch1][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][O][Ring1][#Branch2][O][Ring1][#C][O][C][=Branch1][C][=O][C@@H1][C][=C][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][O][C][/C][=Branch1][=Branch2][=C][\C][=C][\C@@H1][Ring2][Ring2][Branch1][C][C@][Ring1][#Branch2][Ring1][S][O][C][C@@H1][Ring2][Ring2][S][O][C][O][C@@H1][Branch1][C][C][C@@H1][Ring2][Branch1][#Branch2][N][=C][Branch1][C][C][O]

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

Molecular Properties:
- Polar Surface Area: 179.0 Ų
- LogP: 3.5