Chem
J-GLOBAL ID：200907042542748529   Nikkaji number：J819.592G

15β-[[3-(Trifluoromethyl)benzoyl]oxy]-13,20-epoxy-1β,11β,12α-trihydroxy-2,16-dioxopicras-3-en-21-oic acid methyl ester

15β-[[3-(トリフルオロメチル)ベンゾイル]オキシ]-13,20-エポキシ-1β,11β,12α-トリヒドロキシ-2,16-ジオキソピクラサ-3-エン-21-酸メチル
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： C29H29F3O11
Molecular formula furigana： C29-H29-F3-O11
Molecular weight： 610.535
InChI： InChI=1S/C29H29F3O11/c1-11-7-15(33)21(35)26(2)14(11)9-16-27-10-41-28(25(39)40-3,22(36)17(34)19(26)27)20(27)18(24(38)42-16)43-23(37)12-5-4-6-13(8-12)29(30,31)32/h4-8,14,16-22,34-36H,9-10H2,1-3H3/t14-,16+,17+,18+,19+,20+,21+,22-,26-,27+,28-/m0/s1
InChI key： PWBULQAVCXPAAS-NVBRUEICSA-N
SMILES： COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)c1cccc(c1)C(F)(F)F)C(=O)O[C@@H]3C[C@H]1C(=CC(=O)[C@@H](O)[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O)C
Systematic name  (3)：
  • 15β-[[3-(トリフルオロメチル)ベンゾイル]オキシ]-13,20-エポキシ-1β,11β,12α-トリヒドロキシ-2,16-ジオキソピクラサ-3-エン-21-酸メチル
  • メチル (1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-12,15,16-トリヒドロキシ-9,13-ジメチル-4,11-ジオキソ-3-[3-(トリフルオロメチル)ベンゾイルオキシ]-5,18-ジオキサペンタシクロ[12.5.0.01,6.02,17.08,13]ノナデカ-9-エン-17-カルボキシラート
  • methyl (1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-3-[3-(trifluoromethyl)benzoyloxy]-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
Other name (1)：
  • 15β-[[3-(Trifluoromethyl)benzoyl]oxy]-13,20-epoxy-1β,11β,12α-trihydroxy-2,16-dioxopicras-3-en-21-oic acid methyl ester
Thsaurus map：
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