(2S,3S,4S,5R,6S)-6-(3-(2-((dimethylamino)methyl)-1-hydroxycyclohexyl)phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
(2S,3S,4S,5R,6S)-6-(3-(2-((dimethylamino)methyl)-1-hydroxycyclohexyl)phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid · CAS 383891-39-2
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- (2S,3S,4S,5R,6S)-6-(3-(2-((dimethylamino)methyl)-1-hydroxycyclohexyl)phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
- CAS
- 383891-39-2
- CID
- 71315797
- IUPAC 名称
- (2S,3S,4S,5R,6S)-6-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenoxy]-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,4S,5R,6S)-6-(3-(2-((dimethylamino)methyl)-1-hydroxycyclohexyl)phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
- CAS
- 383891-39-2
- CID
- 71315797
- IUPAC 名称
- (2S,3S,4S,5R,6S)-6-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
分子属性
- 分子式
- C21H31NO8
- 分子量
- 425.5 g/mol
- 精确质量
- 425.20496695 Da
- 单同位素质量
- 425.20496695 Da
- XLogP
- -1.6
- 极性表面积
- 140 Ų
- 氢键供体
- 5
- 氢键受体
- 9
- 可旋转键
- 6
- 重原子数
- 30
- 净电荷
- 0
- 结构复杂度
- 589
结构标识
- InChIKey
- DSBGQRZOJXSECT-VFUSOVNCSA-N
- SMILES
- CN(C)CC1CCCCC1(C2=CC(=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O
- InChI
- InChI=1S/C21H31NO8/c1-22(2)11-13-6-3-4-9-21(13,28)12-7-5-8-14(10-12)29-20-17(25)15(23)16(24)18(30-20)19(26)27/h5,7-8,10,13,15-18,20,23-25,28H,3-4,6,9,11H2,1-2H3,(H,26,27)/t13?,15-,16-,17+,18-,20+,21?/m0/s1