Chem
J-GLOBAL ID：201007029786140705   Nikkaji number：J2.778.609J

5-Oxoavermectin′′2a′′aglycone

5-オキソアベルメクチン′′2a′′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： C34H48O9
Molecular formula furigana： C34-H48-O9
Molecular weight： 600.749
InChI： InChI=1S/C34H48O9/c1-7-18(2)30-22(6)27(35)16-33(43-30)15-25-14-24(42-33)12-11-20(4)28(36)19(3)9-8-10-23-17-40-31-29(37)21(5)13-26(32(38)41-25)34(23,31)39/h8-11,13,18-19,22,24-28,30-31,35-36,39H,7,12,14-17H2,1-6H3/b9-8+,20-11+,23-10+/t18?,19-,22-,24+,25-,26-,27-,28-,30+,31?,33-,34+/m0/s1
InChI key： AWFYDDCOWUMYCB-KYXSDBOWSA-N
SMILES： CCC(C)[C@H]1O[C@]2(C[C@H](O)[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)/[C@@H](O)[C@@H](C)/C=C/C=C/3\COC4C(=O)C(=C[C@@H](C(=O)O1)[C@]34O)C)O2
Systematic name  (3)：
  • (4′S,4aR,5′S,6′R,7S,9R,11R,13E,15S,16S,17E,19E,20aS)-4′,15,20a-トリヒドロキシ-3′,4′,4a,5′,6′,7,8,11,12,15,16,20a-ドデカヒドロ-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,4S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,24'S)-6-(ブタン-2-イル)-4,12',24'-トリヒドロキシ-5,11',13',22'-テトラメチル-3',7',19'-トリオキサスピロ[オキサン-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,4S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,24'S)-6-(butan-2-yl)-4,12',24'-trihydroxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.14,8.020,24]pentacosane]-10',14',16',22'-tetraene-2',21'-dione
Other name (4)：
  • (4′S,4aR,5′S,6′R,7S,9R,11R,13E,15S,16S,17E,19E,20aS)-4′,15,20a-Trihydroxy-3′,4′,4a,5′,6′,7,8,11,12,15,16,20a-dodecahydro-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′′2a′′aglycone
  • 5-オキソアベルメクチン′′2a′′アグリコン
  • 5-オキソエバーメクチン′′2a′′アグリコン
KEGG COMPOUND： C11970
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