Chem
J-GLOBAL ID：200907029935392649   Nikkaji number：J973.148B

[(3R)-3β,6β-Methano-5,5aα,6,7,8,8a-hexahydro-7α-[(4-acetoxybenzoyl)oxy]-8β-chloro-8aα-acetoxy-1H-cyclopenta[e][1,3]dioxepin-5β-yl]2-O,3-O,4-O,6-O-tetraacetyl-β-D-glucopyranoside

[(3R)-3β,6β-メタノ-5,5aα,6,7,8,8a-ヘキサヒドロ-7α-[(4-アセトキシベンゾイル)オキシ]-8β-クロロ-8aα-アセトキシ-1H-シクロペンタ[e][1,3]ジオキセピン-5β-イル]2-O,3-O,4-O,6-O-テトラアセチル-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： C34H39ClO18
Molecular formula furigana： C34-H39-CL-O18
Molecular weight： 771.120
InChI： InChI=1S/C34H39ClO18/c1-14(36)43-12-23-27(46-16(3)38)28(47-17(4)39)29(48-18(5)40)33(49-23)52-32-25-22-11-24(50-32)44-13-34(25,53-19(6)41)30(35)26(22)51-31(42)20-7-9-21(10-8-20)45-15(2)37/h7-10,22-30,32-33H,11-13H2,1-6H3/t22-,23-,24-,25-,26+,27-,28+,29-,30-,32+,33+,34-/m1/s1
InChI key： GWVXULUOXLWLFL-RPEMPVIISA-N
SMILES： CC(=O)OC[C@H]1O[C@@H](O[C@@H]2O[C@@H]3C[C@H]4[C@H](OC(=O)c5ccc(OC(=O)C)cc5)[C@@H](Cl)[C@](CO3)(OC(=O)C)[C@@H]24)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C
Systematic name  (3)：
  • [(3R)-3β,6β-メタノ-5,5aα,6,7,8,8a-ヘキサヒドロ-7α-[(4-アセトキシベンゾイル)オキシ]-8β-クロロ-8aα-アセトキシ-1H-シクロペンタ[e][1,3]ジオキセピン-5β-イル]2-O,3-O,4-O,6-O-テトラアセチル-β-D-グルコピラノシド
  • (1R,4S,5R,6S,7R,8S,9S)-4-(アセチルオキシ)-5-クロロ-9-{[(2S,3R,4S,5R,6R)-3,4,5-トリス(アセチルオキシ)-6-[(アセチルオキシ)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-(アセチルオキシ)ベンゾアート
  • (1R,4S,5R,6S,7R,8S,9S)-4-(acetyloxy)-5-chloro-9-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-2,10-dioxatricyclo[5.3.1.04,8]undecan-6-yl 4-(acetyloxy)benzoate
Other name (1)：
  • [(3R)-3β,6β-Methano-5,5aα,6,7,8,8a-hexahydro-7α-[(4-acetoxybenzoyl)oxy]-8β-chloro-8aα-acetoxy-1H-cyclopenta[e][1,3]dioxepin-5β-yl]2-O,3-O,4-O,6-O-tetraacetyl-β-D-glucopyranoside
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