Chem
J-GLOBAL ID：200907012928906262   Nikkaji number：J693.916C

(3R,5aα,8aα,12aR)-Decahydro-9-bromo-10β-(phenylthio)-3,6α,9-trimethyl-3β,12α-epoxypyrano[4,3-j]-1,2-benzodioxepin

(3R,5aα,8aα,12aR)-デカヒドロ-9-ブロモ-10β-(フェニルチオ)-3,6α,9-トリメチル-3β,12α-エポキシピラノ[4,3-j]-1,2-ベンゾジオキセピン
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： C21H27BrO4S
Molecular formula furigana： C21-H27-BR-O4-S
Molecular weight： 455.410
InChI： InChI=1S/C21H27BrO4S/c1-13-9-10-16-20(3,22)18(27-14-7-5-4-6-8-14)23-17-21(16)15(13)11-12-19(2,24-17)25-26-21/h4-8,13,15-18H,9-12H2,1-3H3/t13-,15+,16+,17-,18-,19-,20?,21-/m1/s1
InChI key： YKZPLJYIEYAHCW-KPQJSPJTSA-N
SMILES： C[C@@H]1CC[C@H]2C(C)(Br)[C@H](O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4)Sc1ccccc1
Systematic name  (3)：
  • (3R,5aα,8aα,12aR)-デカヒドロ-9-ブロモ-10β-(フェニルチオ)-3,6α,9-トリメチル-3β,12α-エポキシピラノ[4,3-j]-1,2-ベンゾジオキセピン
  • (1R,4S,5R,8R,10R,12S,13R)-9-ブロモ-1,5,9-トリメチル-10-(フェニルスルファニル)-11,14,15,16-テトラオキサテトラシクロ[10.3.1.04,13.08,13]ヘキサデカン
  • (1R,4S,5R,8R,10R,12S,13R)-9-bromo-1,5,9-trimethyl-10-(phenylsulfanyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
Other name (1)：
  • (3R,5aα,8aα,12aR)-Decahydro-9-bromo-10β-(phenylthio)-3,6α,9-trimethyl-3β,12α-epoxypyrano[4,3-j]-1,2-benzodioxepin
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