Chem
J-GLOBAL ID：200907056738298662   Nikkaji number：J1.944.860F

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

(3R,4S,5S,5aS,6R,7S,9S,9aS,10R)-4,6,10-トリアセトキシ-5,7-ビス(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-9-オール
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： C40H48O14
Molecular formula furigana： C40-H48-O14
Molecular weight： 752.810
InChI： InChI=1S/C40H48O14/c1-9-22(2)34(44)48-21-39-31(50-24(4)42)28(52-35(45)26-16-12-10-13-17-26)20-38(8,47)40(39)32(51-25(5)43)29(37(6,7)54-40)30(49-23(3)41)33(39)53-36(46)27-18-14-11-15-19-27/h10-19,22,28-33,47H,9,20-21H2,1-8H3/t22?,28-,29+,30-,31-,32+,33+,38-,39-,40-/m0/s1
InChI key： XCZFWSQANJYCRY-BBRQKAMZSA-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]3OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)c1ccccc1)OC(=O)c1ccccc1
Systematic name  (3)：
  • (3R,4S,5S,5aS,6R,7S,9S,9aS,10R)-4,6,10-トリアセトキシ-5,7-ビス(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-9-オール
  • (1S,2S,4S,5R,6S,7S,8S,9R,12R)-5,8,12-トリス(アセチルオキシ)-4-(ベンゾイルオキシ)-2-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)-5,8,12-tris(acetyloxy)-4-(benzoyloxy)-2-hydroxy-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)-4,6,10-Triacetoxy-5,7-bis(benzoyloxy)-5a-(2-methylbutyryloxymethyl)-2,2,9-trimethyl-3,4,5,5a,6,7,8,9-octahydro-2H-3,9a-methano-1-benzoxepin-9-ol
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