Chem
J-GLOBAL ID：200907059690513506   Nikkaji number：J1.944.858D

(3R,4S,5S,5aS,6R,7S,9S,9aS,10R)-6,7-Diacetoxy-5-(benzoyloxy)-5a-(2-methylbutyryloxymethyl)-2,2,9-trimethyl-3,4,5,5a,6,7,8,9-octahydro-2H-3,9a-methano-1-benzoxepin-4,9,10-triol

(1S,2S,4S,5R,6S,7S,8S,9R,12R)-4,5-ビス(アセチルオキシ)-2,8,12-トリヒドロキシ-2,10,10-トリメチル-6-{[(2-メチルブタノイル)オキシ]メチル}-11-オキサトリシクロ[7.2.1.01,6]ドデカン-7-イル ベンゾアート
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： C31H42O12
Molecular formula furigana： C31-H42-O12
Molecular weight： 606.665
InChI： InChI=1S/C31H42O12/c1-8-16(2)26(36)39-15-30-24(41-18(4)33)20(40-17(3)32)14-29(7,38)31(30)23(35)21(28(5,6)43-31)22(34)25(30)42-27(37)19-12-10-9-11-13-19/h9-13,16,20-25,34-35,38H,8,14-15H2,1-7H3/t16?,20-,21+,22-,23+,24-,25+,29-,30+,31-/m0/s1
InChI key： VQXHGGVQKDNJCJ-NVKZJQBLSA-N
SMILES： CCC(C)C(=O)OC[C@]12[C@@H](OC(=O)C)[C@H](C[C@](C)(O)[C@@]31OC(C)(C)[C@@H]([C@H]3O)[C@H](O)[C@H]2OC(=O)c1ccccc1)OC(=O)C
Systematic name  (3)：
  • (3R,4S,5S,5aS,6R,7S,9S,9aS,10R)-6,7-ジアセトキシ-5-(ベンゾイルオキシ)-5a-(2-メチルブチリルオキシメチル)-2,2,9-トリメチル-3,4,5,5a,6,7,8,9-オクタヒドロ-2H-3,9a-メタノ-1-ベンゾオキセピン-4,9,10-トリオール
  • (1S,2S,4S,5R,6S,7S,8S,9R,12R)-4,5-ビス(アセチルオキシ)-2,8,12-トリヒドロキシ-2,10,10-トリメチル-6-{[(2-メチルブタノイル)オキシ]メチル}-11-オキサトリシクロ[7.2.1.01,6]ドデカン-7-イル ベンゾアート
  • (1S,2S,4S,5R,6S,7S,8S,9R,12R)-4,5-bis(acetyloxy)-2,8,12-trihydroxy-2,10,10-trimethyl-6-{[(2-methylbutanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl benzoate
Other name (1)：
  • (3R,4S,5S,5aS,6R,7S,9S,9aS,10R)-6,7-Diacetoxy-5-(benzoyloxy)-5a-(2-methylbutyryloxymethyl)-2,2,9-trimethyl-3,4,5,5a,6,7,8,9-octahydro-2H-3,9a-methano-1-benzoxepin-4,9,10-triol
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