Chem
J-GLOBAL ID:200907016787306121   Nikkaji number:J562.026K

(9R,9′S)-4,4′,5′-Trihydroxy-5-(β-D-glucopyranosyloxy)-9,9′,10,10′-tetrahydro-10,10′-dioxo-9,9′-bianthracene-2,2′-dicarboxylic acid

(9R,9′S)-4,4′,5′-トリヒドロキシ-5-(β-D-グルコピラノシルオキシ)-9,9′,10,10′-テトラヒドロ-10,10′-ジオキソ-9,9′-ビアントラセン-2,2′-ジカルボン酸
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: C36H28O15
Molecular formula furigana: C36-H28-O15
Molecular weight: 700.605
InChI: InChI=1S/C36H28O15/c37-11-22-29(41)32(44)33(45)36(51-22)50-21-6-2-4-15-24(17-8-13(35(48)49)10-20(40)27(17)31(43)28(15)21)23-14-3-1-5-18(38)25(14)30(42)26-16(23)7-12(34(46)47)9-19(26)39/h1-10,22-24,29,32-33,36-41,44-45H,11H2,(H,46,47)(H,48,49)/t22-,23+,24-,29-,32+,33-,36-/m1/s1
InChI key: YHKSYEBPEWYCJD-BEDWBTAESA-N
SMILES: OC[C@H]1O[C@@H](Oc2cccc3[C@@H]([C@H]4c5cccc(O)c5C(=O)c5c(O)cc(cc45)C(=O)O)c4cc(cc(O)c4C(=O)c23)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O
Systematic name  (3):
  • (9R,9′S)-4,4′,5′-トリヒドロキシ-5-(β-D-グルコピラノシルオキシ)-9,9′,10,10′-テトラヒドロ-10,10′-ジオキソ-9,9′-ビアントラセン-2,2′-ジカルボン酸
  • (9S,9'R)-4,4',5-トリヒドロキシ-10,10'-ジオキソ-5'-{[(2S,3R,4S,5S,6R)-3,4,5-トリヒドロキシ-6-(ヒドロキシメチル)オキサン-2-イル]オキシ}-9H,9'H,10H,10'H-[9,9'-ビアントラセン]-2,2'-ジカルボン酸
  • (9S,9'R)-4,4',5-trihydroxy-10,10'-dioxo-5'-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid
Other name (1):
  • (9R,9′S)-4,4′,5′-Trihydroxy-5-(β-D-glucopyranosyloxy)-9,9′,10,10′-tetrahydro-10,10′-dioxo-9,9′-bianthracene-2,2′-dicarboxylic acid
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