Chem
J-GLOBAL ID：200907046656504080   Nikkaji number：J1.944.859B

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

(1S,2S,4S,5R,6S,7S,8S,9R,12R)-5,8,12-トリス(アセチルオキシ)-2,4-ジヒドロキシ-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： C33H44O13
Molecular formula furigana： C33-H44-O13
Molecular weight： 648.702
InChI： InChI=1S/C33H44O13/c1-9-17(2)28(38)41-16-32-25(43-19(4)35)22(37)15-31(8,40)33(32)26(44-20(5)36)23(30(6,7)46-33)24(42-18(3)34)27(32)45-29(39)21-13-11-10-12-14-21/h10-14,17,22-27,37,40H,9,15-16H2,1-8H3/t17?,22-,23+,24-,25?,26+,27+,31-,32-,33-/m0/s1
InChI key： PKGHSLPELYWQSF-ORTFAASESA-N
SMILES： CCC(C)C(=O)OC[C@@]12C(OC(=O)C)[C@@H](O)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
Systematic name  (3)：
  • (3R,4S,5S,5aS,6R,7S,9S,9aS,10R)-4,6,10-トリアセトキシ-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-7,9-ジオール
  • (1S,2S,4S,5R,6S,7S,8S,9R,12R)-5,8,12-トリス(アセチルオキシ)-2,4-ジヒドロキシ-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)-2,4-dihydroxy-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-(benzoyloxy)-5a-(2-methylbutyryloxymethyl)-2,2,9-trimethyl-3,4,5,5a,6,7,8,9-octahydro-2H-3,9a-methano-1-benzoxepin-7,9-diol
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