Chem
J-GLOBAL ID：200907091811810806   Nikkaji number：J40.373C

Simarinolide

シマリノリド
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： C27H36O8
Molecular formula furigana： C27-H36-O8
Molecular weight： 488.577
InChI： InChI=1S/C27H36O8/c1-13-6-7-19(30)26(4)16(13)9-20-27(5)18(10-22(32)34-20)25(3,11-17(23(26)27)33-14(2)29)24-15(12-28)8-21(31)35-24/h6,15-18,20,23-24,28H,7-12H2,1-5H3/t15-,16+,17-,18-,20-,23-,24+,25+,26-,27-/m1/s1
InChI key： HQYZWIPVNUKUDQ-YSTQDBOJSA-N
SMILES： CC(=O)O[C@@H]1C[C@](C)([C@H]2OC(=O)C[C@@H]2CO)[C@H]2CC(=O)O[C@@H]3C[C@H]4C(=CCC(=O)[C@]4(C)[C@@H]1[C@]23C)C
Systematic name  (3)：
  • (13β,14α,17S,20R)-11α-(アセチルオキシ)-7α,17,21-トリヒドロキシ-4,8-ジメチル-1-オキソ-24-ノル-16,17-セコ-5α-コラ-3-エン-16,23-二酸16,7:23,17-ジラクトン
  • (1S,2S,7S,9R,13R,14S,16R,17S)-14-[(2S,3R)-3-(ヒドロキシメチル)-5-オキソオキソラン-2-イル]-2,6,14,17-テトラメチル-3,11-ジオキソ-10-オキサテトラシクロ[7.7.1.02,7.013,17]ヘプタデカ-5-エン-16-イル アセタート
  • (1S,2S,7S,9R,13R,14S,16R,17S)-14-[(2S,3R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-en-16-yl acetate
Other name (3)：
  • シマリノリド
  • Simarinolide
  • (13β,14α,17S,20R)-11α-(Acetyloxy)-7α,17,21-trihydroxy-4,8-dimethyl-1-oxo-24-nor-16,17-seco-5α-chol-3-ene-16,23-dioic acid 16,7:23,17-dilactone
CAS registry number： 80458-50-0
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