Chem
J-GLOBAL ID：200907032557895824   Nikkaji number：J973.146F

[(1S)-1,4aα,5,6,7,7aα-Hexahydro-5α-[(4-hydroxybenzoyl)oxy]-6β-chloro-7α-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran]-1α-yl β-D-glucopyranoside

[(1S)-1,4aα,5,6,7,7aα-ヘキサヒドロ-5α-[(4-ヒドロキシベンゾイル)オキシ]-6β-クロロ-7α-ヒドロキシ-7-(ヒドロキシメチル)シクロペンタ[c]ピラン]-1α-イルβ-D-グルコピラノシド
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： C22H27ClO12
Molecular formula furigana： C22-H27-CL-O12
Molecular weight： 518.900
InChI： InChI=1S/C22H27ClO12/c23-18-17(34-19(30)9-1-3-10(26)4-2-9)11-5-6-32-20(13(11)22(18,31)8-25)35-21-16(29)15(28)14(27)12(7-24)33-21/h1-6,11-18,20-21,24-29,31H,7-8H2/t11-,12-,13-,14-,15+,16-,17+,18-,20+,21+,22-/m1/s1
InChI key： SNUBRKSLBNMJES-WGRWJNDCSA-N
SMILES： OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](OC(=O)c4ccc(O)cc4)[C@@H](Cl)[C@@](O)(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O
Systematic name  (3)：
  • [(1S)-1,4aα,5,6,7,7aα-ヘキサヒドロ-5α-[(4-ヒドロキシベンゾイル)オキシ]-6β-クロロ-7α-ヒドロキシ-7-(ヒドロキシメチル)シクロペンタ[c]ピラン]-1α-イルβ-D-グルコピラノシド
  • (1S,4aR,5S,6R,7S,7aS)-6-クロロ-7-ヒドロキシ-7-(ヒドロキシメチル)-1-{[(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}-1H,4aH,5H,6H,7H,7aH-シクロペンタ[c]ピラン-5-イル 4-ヒドロキシベンゾアート
  • (1S,4aR,5S,6R,7S,7aS)-6-chloro-7-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-5-yl 4-hydroxybenzoate
Other name (1)：
  • [(1S)-1,4aα,5,6,7,7aα-Hexahydro-5α-[(4-hydroxybenzoyl)oxy]-6β-chloro-7α-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran]-1α-yl β-D-glucopyranoside
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