Chem
J-GLOBAL ID：201007084076988137   Nikkaji number：J2.778.550F

5-Oxoavermectin′′2b′′aglycone

5-オキソアベルメクチン′′2b′′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： C33H46O9
Molecular formula furigana： C33-H46-O9
Molecular weight： 586.722
InChI： InChI=1S/C33H46O9/c1-17(2)29-21(6)26(34)15-32(42-29)14-24-13-23(41-32)11-10-19(4)27(35)18(3)8-7-9-22-16-39-30-28(36)20(5)12-25(31(37)40-24)33(22,30)38/h7-10,12,17-18,21,23-27,29-30,34-35,38H,11,13-16H2,1-6H3/b8-7+,19-10+,22-9+/t18-,21-,23+,24-,25-,26-,27-,29+,30?,32-,33+/m0/s1
InChI key： XPKKFLVMJSAYAI-PDFZIOQPSA-N
SMILES： CC(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\COC5C(=O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2)C[C@H](O)[C@@H]1C
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′-イソプロピル-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)-4,12',24'-トリヒドロキシ-5,11',13',22'-テトラメチル-6-(プロパン-2-イル)-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)-4,12',24'-trihydroxy-5,11',13',22'-tetramethyl-6-(propan-2-yl)-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′-isopropyl-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′′2b′′aglycone
  • 5-オキソアベルメクチン′′2b′′アグリコン
  • 5-オキソエバーメクチン′′2b′′アグリコン
KEGG COMPOUND： C11954
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