mogroside III A2
mogroside III A2 · CAS 88901-43-3
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- mogroside III A2
- CAS
- 88901-43-3
- CID
- 44423069
- IUPAC 名称
- (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,8S,9R,10R,11R,13R,14S,17R)-11-hydroxy-17-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
名称与编号
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- mogroside III A2
- CAS
- 88901-43-3
- CID
- 44423069
- IUPAC 名称
- (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,8S,9R,10R,11R,13R,14S,17R)-11-hydroxy-17-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
分子属性
- 分子式
- C48H82O19
- 分子量
- 963.2 g/mol
- 精确质量
- 962.54503038 Da
- 单同位素质量
- 962.54503038 Da
- XLogP
- 0.1
- 极性表面积
- 318 Ų
- 氢键供体
- 13
- 氢键受体
- 19
- 可旋转键
- 14
- 重原子数
- 67
- 净电荷
- 0
- 结构复杂度
- 1720
结构标识
- InChIKey
- PASFPXYDHLIVRF-YMRJDYICSA-N
- SMILES
- C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@H]2CC[C@@]3([C@@]2(C[C@H]([C@@]4([C@H]3CC=C5[C@H]4CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)O)C)C
- InChI
- InChI=1S/C48H82O19/c1-21(9-13-31(45(4,5)61)67-42-39(59)36(56)33(53)26(19-50)64-42)22-15-16-46(6)28-12-10-23-24(48(28,8)29(51)17-47(22,46)7)11-14-30(44(23,2)3)66-43-40(60)37(57)34(54)27(65-43)20-62-41-38(58)35(55)32(52)25(18-49)63-41/h10,21-22,24-43,49-61H,9,11-20H2,1-8H3/t21-,22-,24-,25-,26-,27-,28+,29-,30+,31-,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,46+,47-,48+/m1/s1