3A-Amino-3A-deoxy-(2AS,3AS)-alpha-cyclodextrin hydrate
3A-Amino-3A-deoxy-(2AS,3AS)-alpha-cyclodextrin hydrate · CAS 121916-94-7
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- 3A-Amino-3A-deoxy-(2AS,3AS)-alpha-cyclodextrin hydrate
- CAS
- 121916-94-7
- CID
- 44629921
- IUPAC 名称
- (5R,10R,15R,20R,25R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41S,42S)-41-amino-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,42-undecol
名称与编号
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- 3A-Amino-3A-deoxy-(2AS,3AS)-alpha-cyclodextrin hydrate
- CAS
- 121916-94-7
- CID
- 44629921
- IUPAC 名称
- (5R,10R,15R,20R,25R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41S,42S)-41-amino-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,42-undecol
分子属性
- 分子式
- C36H61NO29
- 分子量
- 971.9 g/mol
- 精确质量
- 971.33292491 Da
- 单同位素质量
- 971.33292491 Da
- XLogP
- -13.1
- 极性表面积
- 481 Ų
- 氢键供体
- 18
- 氢键受体
- 30
- 可旋转键
- 6
- 重原子数
- 66
- 净电荷
- 0
- 结构复杂度
- 1530
结构标识
- InChIKey
- TXBHONGFOHSVMN-LRGPBYCASA-N
- SMILES
- C([C@@H]1C2[C@H]([C@@H](C(O1)OC3[C@H](OC([C@@H]([C@H]3O)O)OC4[C@H](OC([C@@H]([C@H]4O)O)OC5[C@H](OC([C@@H]([C@H]5O)O)OC6[C@H](OC([C@@H]([C@H]6O)O)OC7[C@H](OC(O2)[C@@H]([C@H]7O)O)CO)CO)CO)CO)CO)O)N)O
- InChI
- InChI=1S/C36H61NO29/c37-13-14(44)31-55-7(1-38)25(13)61-32-20(50)15(45)27(9(3-40)56-32)63-34-22(52)17(47)29(11(5-42)58-34)65-36-24(54)19(49)30(12(6-43)60-36)66-35-23(53)18(48)28(10(4-41)59-35)64-33-21(51)16(46)26(62-31)8(2-39)57-33/h7-36,38-54H,1-6,37H2/t7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?/m1/s1