Thalifabine
基本情報
- CAS
88313-34-2- 標準SMILES
COc1cc2c(c(Oc3ccc(C[C@H]4c5cc6c(cc5CCN4C)OCO6)cc3)c1OC)C[C@H]1c3c(c(OC)c(OC)c(OC)c3-2)CCN1C- InChIKey
SMXTYFAIBBXFQO-KYJUHHDHSA-N- 分子式
- C40H44N2O8
- 平均分子量
- 680.8 g/mol
- 単同位体質量
- 680.30976637
名称と識別子
- 優先名称
- Thalifabine
- IUPAC
- (5S)-5-[[4-[[(6aS)-1,2,3,9,10-pentamethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-8-yl]oxy]phenyl]methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
名称と別名
Thalifabine88313-34-2(+)-ThalifabineDTXSID501008056(6aS)-1,2,3,9,10-Pentamethoxy-6-methyl-8-(4-{[(5S)-6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl}phenoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline1,2,3,9,10-Pentamethoxy-6-methyl-8-{4-[(6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]phenoxy}-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2,3,9,10-pentamethoxy-6-methyl-8-(4-(((5S)-5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)methyl)phenoxy)-, (6aS)-4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2,3,9,10-pentamethoxy-6-methyl-8-(4-((5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)methyl)phenoxy)-, (S-(R*,R*))-
データベース識別子
- CAS
88313-34-2- PubChem CID
- 181915
- DTXSID
DTXSID501008056- Nikkaji
- J2.465.664K
物性
構造計算による物性
- XLogP
- 6.5
- 極性表面積
- 80.3 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 10
- 回転可能結合数
- 9
- 重原子数
- 50
- 形式電荷
- 0
- 複雑度
- 1,120
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…