Chem
J-GLOBAL ID：201007069352664899   Nikkaji number：J2.778.773H

5-Oxoavermectin′′1a′′aglycone

5-オキソアベルメクチン′′1a′′アグリコン
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： C34H46O8
Molecular formula furigana： C34-H46-O8
Molecular weight： 582.734
InChI： InChI=1S/C34H46O8/c1-7-19(2)30-22(5)13-14-33(42-30)17-26-16-25(41-33)12-11-21(4)28(35)20(3)9-8-10-24-18-39-31-29(36)23(6)15-27(32(37)40-26)34(24,31)38/h8-11,13-15,19-20,22,25-28,30-31,35,38H,7,12,16-18H2,1-6H3/b9-8+,21-11+,24-10+/t19?,20-,22-,25+,26-,27-,28-,30+,31+,33-,34+/m0/s1
InChI key： ZSPNNRIPLTXTIF-CGZOUMHVSA-N
SMILES： CCC(C)[C@H]1O[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)/[C@@H](O)[C@@H](C)/C=C/C=C/4\CO[C@@H]5C(=O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2)C=C[C@@H]1C
Systematic name  (3)：
  • (1S,4aR,5′S,6′R,7S,9R,11R,13E,15S,16S,17E,19E,20aS)-15,20a-ジヒドロキシ-4a,5′,6′,7,8,11,12,15,16,20a-デカヒドロ-6′-sec-ブチル-3,5′,14,16-テトラメチル-1,20-(エポキシメタノ)-7,11-メタノ-5H-6,10-ジオキサスピロ[ベンゾシクロオクタデセン-9(10H),2′-[2H]ピラン]-2,5(1H)-ジオン
  • (1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'S,24'S)-6-(ブタン-2-イル)-12',24'-ジヒドロキシ-5,11',13',22'-テトラメチル-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',21'-ジオン
  • (1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'S,24'S)-6-(butan-2-yl)-12',24'-dihydroxy-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.14,8.020,24]pentacosane]-10',14',16',22'-tetraene-2',21'-dione
Other name (4)：
  • (1S,4aR,5′S,6′R,7S,9R,11R,13E,15S,16S,17E,19E,20aS)-15,20a-Dihydroxy-4a,5′,6′,7,8,11,12,15,16,20a-decahydro-6′-sec-butyl-3,5′,14,16-tetramethyl-1,20-(epoxymethano)-7,11-methano-5H-6,10-dioxaspiro[benzocyclooctadecene-9(10H),2′-[2H]pyran]-2,5(1H)-dione
  • 5-Oxoavermectin′′1a′′aglycone
  • 5-オキソアベルメクチン′′1a′′アグリコン
  • 5-オキソエバーメクチン′′1a′′アグリコン
KEGG COMPOUND： C11978
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