Chem
J-GLOBAL ID：200907004518203806   Nikkaji number：J973.147D

[(3R)-3β,6β-Methano-5,5aα,6,7,8,8a-hexahydro-7α-[(4-hydroxybenzoyl)oxy]-8β-chloro-8aα-hydroxy-1H-cyclopenta[e][1,3]dioxepin-5β-yl]β-D-glucopyranoside

[(3R)-3β,6β-メタノ-5,5aα,6,7,8,8a-ヘキサヒドロ-7α-[(4-ヒドロキシベンゾイル)オキシ]-8β-クロロ-8aα-ヒドロキシ-1H-シクロペンタ[e][1,3]ジオキセピン-5β-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(29)8-1-3-9(25)4-2-8)10-5-12-31-7-22(18,30)13(10)20(33-12)35-21-16(28)15(27)14(26)11(6-24)32-21/h1-4,10-18,20-21,24-28,30H,5-7H2/t10-,11-,12-,13-,14-,15+,16-,17+,18-,20+,21+,22-/m1/s1
InChI key： XVVFYUYRUKVVSY-LGBACTKYSA-N
SMILES： OC[C@H]1O[C@@H](O[C@@H]2O[C@@H]3C[C@H]4[C@H](OC(=O)c5ccc(O)cc5)[C@@H](Cl)[C@@](O)(CO3)[C@@H]24)[C@H](O)[C@@H](O)[C@@H]1O
Systematic name  (3)：
  • [(3R)-3β,6β-メタノ-5,5aα,6,7,8,8a-ヘキサヒドロ-7α-[(4-ヒドロキシベンゾイル)オキシ]-8β-クロロ-8aα-ヒドロキシ-1H-シクロペンタ[e][1,3]ジオキセピン-5β-イル]β-D-グルコピラノシド
  • (1R,4S,5R,6S,7R,8S,9S)-5-クロロ-4-ヒドロキシ-9-{[(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}-2,10-ジオキサトリシクロ[5.3.1.04,8]ウンデカン-6-イル 4-ヒドロキシベンゾアート
  • (1R,4S,5R,6S,7R,8S,9S)-5-chloro-4-hydroxy-9-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,10-dioxatricyclo[5.3.1.04,8]undecan-6-yl 4-hydroxybenzoate
Other name (1)：
  • [(3R)-3β,6β-Methano-5,5aα,6,7,8,8a-hexahydro-7α-[(4-hydroxybenzoyl)oxy]-8β-chloro-8aα-hydroxy-1H-cyclopenta[e][1,3]dioxepin-5β-yl]β-D-glucopyranoside
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