匙羹藤酸 II
Gymnemic acid II · CAS 122144-48-3
- 中文名
- 匙羹藤酸 II
- 中文别名
- 暂无
- 英文名
- Gymnemic acid II
- CAS
- 122144-48-3
- CID
- 91617872
- IUPAC 名称
- (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(2S)-2-methylbutanoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
名称与编号
- 中文名
- 匙羹藤酸 II
- 中文别名
- 暂无
- 英文名
- Gymnemic acid II
- CAS
- 122144-48-3
- CID
- 91617872
- IUPAC 名称
- (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(2S)-2-methylbutanoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
分子属性
- 分子式
- C43H68O14
- 分子量
- 809 g/mol
- 精确质量
- 808.46090684 Da
- 单同位素质量
- 808.46090684 Da
- XLogP
- 4.1
- 极性表面积
- 230 Ų
- 氢键供体
- 7
- 氢键受体
- 14
- 可旋转键
- 11
- 重原子数
- 57
- 净电荷
- 0
- 结构复杂度
- 1600
结构标识
- InChIKey
- IWLKKMZNFBKYCF-GAZXINLWSA-N
- SMILES
- CC[C@H](C)C(=O)O[C@H]1[C@@H]([C@@]2([C@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)COC(=O)C)O
- InChI
- InChI=1S/C43H68O14/c1-10-21(2)36(53)57-34-33(50)43(20-54-22(3)45)24(17-38(34,4)5)23-11-12-26-39(6)15-14-28(55-37-31(49)29(47)30(48)32(56-37)35(51)52)40(7,19-44)25(39)13-16-41(26,8)42(23,9)18-27(43)46/h11,21,24-34,37,44,46-50H,10,12-20H2,1-9H3,(H,51,52)/t21-,24-,25+,26+,27-,28-,29-,30-,31+,32-,33-,34-,37+,39-,40-,41+,42+,43-/m0/s1