Chem
J-GLOBAL ID：200907038231445010   Nikkaji number：J2.657.874D

24-epi-Okadaic acid

24-epi-オカダ酸
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： C44H68O13
Molecular formula furigana： C44-H68-O13
Molecular weight： 805.015
InChI： InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36+,37+,38+,39-,41-,42+,43-,44-/m1/s1
InChI key： QNDVLZJODHBUFM-IHHUPDSLSA-N
SMILES： C[C@@H](C[C@H](O)[C@H]1O[C@@H]2CC[C@@]3(CC[C@@H](O3)C=C[C@@H](C)[C@@H]3CC(=C[C@@]4(O[C@H](C[C@@](C)(O)C(=O)O)CC[C@H]4O)O3)C)O[C@H]2[C@@H](O)C1=C)[C@H]1O[C@@]2(CCCCO2)CC[C@H]1C
Systematic name  (3)：
  • (24S)-9,45-セコ-10-デメルカプト-9,10-ジデヒドロアカンチホリシン
  • (2R)-3-[(2S,5R,6R,8S)-8-[(2R)-4-[(2R,4'aR,5R,6'S,8'S,8'aS)-8'-ヒドロキシ-6'-[(1S,3S)-1-ヒドロキシ-3-[(2S,3R,6S)-3-メチル-1,7-ジオキサスピロ[5.5]ウンデカン-2-イル]ブチル]-7'-メチリデン-ヘキサヒドロ-3'H-スピロ[オキソラン-2,2'-ピラノ[3,2-b]ピラン]-5-イル]ブタ-3-エン-2-イル]-5-ヒドロキシ-10-メチル-1,7-ジオキサスピロ[5.5]ウンデカ-10-エン-2-イル]-2-ヒドロキシ-2-メチルプロパン酸
  • (2R)-3-[(2S,5R,6R,8S)-8-[(2R)-4-[(2R,4'aR,5R,6'S,8'S,8'aS)-8'-hydroxy-6'-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2-methylpropanoic acid
Other name (3)：
  • (24S)-9,45-Seco-10-demercapto-9,10-didehydroacanthifolicin
  • 24-epi-オカダ酸
  • 24-epi-Okadaic acid
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