Chem
J-GLOBAL ID：200907095727865161   Nikkaji number：J2.657.870A

(24S)-9,45-Seco-10-demercapto-9,10-didehydroacanthifolicin methyl ester

(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メチル
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： C45H70O13
Molecular formula furigana： C45-H70-O13
Molecular weight： 819.042
InChI： InChI=1S/C45H70O13/c1-26-22-35(56-45(24-26)36(47)13-12-32(55-45)25-42(6,50)41(49)51-7)27(2)10-11-31-15-19-44(54-31)20-16-34-40(58-44)37(48)30(5)39(53-34)33(46)23-29(4)38-28(3)14-18-43(57-38)17-8-9-21-52-43/h10-11,24,27-29,31-40,46-48,50H,5,8-9,12-23,25H2,1-4,6-7H3/t27-,28-,29+,31+,32+,33+,34-,35+,36-,37+,38+,39+,40-,42-,43+,44-,45-/m1/s1
InChI key： BVEXVMARIREFTJ-LKIGWIACSA-N
SMILES： COC(=O)[C@](C)(O)C[C@@H]1CC[C@@H](O)[C@]2(O1)O[C@@H](CC(=C2)C)[C@H](C)C=C[C@H]1CC[C@@]2(CC[C@H]3O[C@H]([C@@H](O)C[C@H](C)[C@H]4O[C@@]5(CCCCO5)CC[C@H]4C)C(=C)[C@H](O)[C@@H]3O2)O1
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メチル
  • メチル (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-メチルプロパノアート
  • methyl (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-methylpropanoate
Other name (1)：
  • (24S)-9,45-Seco-10-demercapto-9,10-didehydroacanthifolicin methyl ester
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