5-(3,5-dimethyl-4-(2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy)phenyl)-5H-dibenzo[b,d]thiophenium 4-((4R)-4-((8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate
基本情報
- 標準SMILES
C[C@H](CCC(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)CC4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1OCC(=O)OC(C)(C)c1ccccc1- InChIKey
LCHYLZGIIOTNCO-SMLUIRJWSA-M- 分子式
- C59H66F4O11S2
- 平均分子量
- 1,091.3 g/mol
名称と識別子
- 優先名称
- 5-(3,5-dimethyl-4-(2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy)phenyl)-5H-dibenzo[b,d]thiophenium 4-((4R)-4-((8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate
- IUPAC
- 4-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-phenylpropan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
名称と別名
5-(3,5-dimethyl-4-(2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy)phenyl)-5H-dibenzo[b,d]thiophenium 4-((4R)-4-((8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate
データベース識別子
- PubChem CID
- 86712475
物性
構造計算による物性
- 極性表面積
- 180 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 15
- 回転可能結合数
- 16
- 重原子数
- 76
- 形式電荷
- 0
- 複雑度
- 1,880
関連反応
1 件
化合物ノート
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