(2S,3S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
(2S,3S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid · CAS 219533-69-4
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- (2S,3S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- CAS
- 219533-69-4
- CID
- 71750840
- IUPAC 名称
- (2S,3S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
名称与编号
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- (2S,3S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- CAS
- 219533-69-4
- CID
- 71750840
- IUPAC 名称
- (2S,3S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
分子属性
- 分子式
- C23H27NO9
- 分子量
- 464.5 g/mol
- 精确质量
- 464.18741168 Da
- 单同位素质量
- 464.18741168 Da
- XLogP
- -2.9
- 极性表面积
- 149 Ų
- 氢键供体
- 5
- 氢键受体
- 10
- 可旋转键
- 3
- 重原子数
- 33
- 净电荷
- 0
- 结构复杂度
- 839
结构标识
- InChIKey
- GNJCUHZOSOYIEC-LAEVVASRSA-N
- SMILES
- [2H]C([2H])([2H])N1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O[C@H]6[C@@H](C([C@@H]([C@H](O6)C(=O)O)O)O)O
- InChI
- InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-12(25)4-2-9(14(18)23)8-11(10)24/h2-5,10-11,13,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,13-,15?,16-,17+,19-,20-,22+,23-/m0/s1/i1D3