甘草酸
Glycyrrhizin · CAS 1405-86-3
- 中文名
- 甘草酸
- 中文别名
- 暂无
- 英文名
- Glycyrrhizin
- CAS
- 1405-86-3
- CID
- 14982
- IUPAC 名称
- (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
名称与编号
- 中文名
- 甘草酸
- 中文别名
- 暂无
- 英文名
- Glycyrrhizin
- CAS
- 1405-86-3
- CID
- 14982
- IUPAC 名称
- (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
分子属性
- 分子式
- C42H62O16
- 分子量
- 822.9 g/mol
- 精确质量
- 822.40378589 Da
- 单同位素质量
- 822.40378589 Da
- XLogP
- 3.7
- 极性表面积
- 267 Ų
- 氢键供体
- 8
- 氢键受体
- 16
- 可旋转键
- 7
- 重原子数
- 58
- 净电荷
- 0
- 结构复杂度
- 1730
结构标识
- InChIKey
- LPLVUJXQOOQHMX-QWBHMCJMSA-N
- SMILES
- C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O
- InChI
- InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1