Chem
J-GLOBAL ID：200907047481221141   Nikkaji number：J91.850D

Avermectin A1b

アベルメクチンA1b
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C48H72O14
Molecular formula furigana： C48-H72-O14
Molecular weight： 873.090
InChI： InChI=1S/C48H72O14/c1-25(2)41-28(5)17-18-47(62-41)23-34-20-33(61-47)16-15-27(4)42(59-39-22-37(53-10)44(31(8)57-39)60-38-21-36(52-9)40(49)30(7)56-38)26(3)13-12-14-32-24-55-45-43(54-11)29(6)19-35(46(50)58-34)48(32,45)51/h12-15,17-19,25-26,28,30-31,33-45,49,51H,16,20-24H2,1-11H3/b13-12?,27-15?,32-14-/t26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-,45+,47+,48+/m0/s1
InChI key： MNRHCELBXZARFX-YLSSKNQDSA-N
SMILES： CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]2[C@@H](C)C=C/C=C\3/CO[C@@H]4[C@H](OC)C(=C[C@@H](C(=O)O[C@H]5C[C@@H](CC=C2C)O[C@@]2(C5)O[C@H](C(C)C)[C@@H](C)C=C2)[C@]34O)C)O[C@@H](C)[C@@H]1O
Systematic name  (3)：
  • 25-デ(1-メチルプロピル)-25-(1-メチルエチル)アベルメクチンA1a
  • (1'R,2S,4'S,5S,6R,8'R,12'S,13'S,16'Z,20'R,21'R,24'S)-24'-ヒドロキシ-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-ヒドロキシ-4-メトキシ-6-メチルオキサン-2-イル]オキシ}-4-メトキシ-6-メチルオキサン-2-イル]オキシ}-21'-メトキシ-5,11',13',22'-テトラメチル-6-(プロパン-2-イル)-5,6-ジヒドロ-3',7',19'-トリオキサスピロ[ピラン-2,6'-テトラシクロ[15.6.1.14,8.020,24]ペンタコサン]-10',14',16',22'-テトラエン-2'-オン
  • (1'R,2S,4'S,5S,6R,8'R,12'S,13'S,16'Z,20'R,21'R,24'S)-24'-hydroxy-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-21'-methoxy-5,11',13',22'-tetramethyl-6-(propan-2-yl)-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.14,8.020,24]pentacosane]-10',14',16',22'-tetraen-2'-one
Other name (14)：
  • アベルメクチンA1b
  • Antibiotic C-076A1b
  • C-076A1b
  • Avermectin A1b
  • 抗生物質C-076A1b
Show all
CAS registry number： 65195-52-0
KEGG COMPOUND： C11968
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