基本情報
- CAS
137102-93-3- 標準SMILES
C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CC#CC(O)(C(F)(F)F)C(F)(F)F)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O- InChIKey
WVQFESJNOSYLJI-GGYAEFIASA-N- 分子式
- C27H32F6O3
- 平均分子量
- 518.5 g/mol
- 単同位体質量
- 518.22556385
名称と識別子
- 優先名称
- (5Z,7E)-(1S,3R)-26,26,26,27,27,27-hexafluoro-9,10-seco-5,7,10(19),16-cholestatetraen-23-yne-1,3,25-triol
- IUPAC
- trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
名称と別名
(5Z,7E)-(1S,3R)-26,26,26,27,27,27-hexafluoro-9,10-seco-5,7,10(19),16-cholestatetraen-23-yne-1,3,25-triolLMST03020078WVQFESJNOSYLJI-GGYAEFIASA-NDTXSID701098332(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-3,3a,5,6,7,7a-Hexahydro-7a-methyl-1-[(1R)-6,6,6-trifluoro-6-hydroxy-1-methyl-6-(trifluoromethyl)-3-hexyn-1-yl]-4H-inden-4-ylidene]ethylidene]-4-methylene-1,3-cyclohexanediol26,26,26,27,27,27-hexafluoro-1alpha,25-dihydroxy-16,17,23,23,24,24-hexadehydrocholecalciferol26,26,26,27,27,27-hexafluoro-1alpha,25-dihydroxy-16,17,23,23,24,24-hexadehydrovitamin D326,26,26,27,27,27-hexafluoro-1alpha,25-dihydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 26,26,26,27,27,27-hexafluoro-1alpha,25-dihydroxy-16,17,23,23,24,24-hexadehydrocholecalciferol26,26,26,27,27,27-hexafluoro-1alpha,25-dihydroxy-16,17,23,23,24,24-hexadehydrovitamin D3/26,26,26,27,27,27-hexafluoro-1alpha,25-dihydroxy-16,17,23,23,24,24-hexadehydrocholecalciferol
データベース識別子
- CAS
137102-93-3- PubChem CID
- 9547330
- DTXSID
DTXSID701098332- Nikkaji
- J580.182F
物性
構造計算による物性
- XLogP
- 4.9
- 極性表面積
- 60.7 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 9
- 回転可能結合数
- 4
- 重原子数
- 36
- 形式電荷
- 0
- 複雑度
- 1,020
実験および物理化学的性質
LipidsLipids -> Sterol Lipids [ST] -> Secosteroids [ST03] -> Vitamin D3 and derivatives [ST0302]
関連反応
0 件
現在のフィルター条件では反応記録がありません。
化合物ノート
読み込み中…