ilexsaponin B2
ilexsaponin B2 · CAS 108906-69-0
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- ilexsaponin B2
- CAS
- 108906-69-0
- CID
- 21626433
- IUPAC 名称
- (1R,2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
名称与编号
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- ilexsaponin B2
- CAS
- 108906-69-0
- CID
- 21626433
- IUPAC 名称
- (1R,2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
分子属性
- 分子式
- C47H76O17
- 分子量
- 913.1 g/mol
- 精确质量
- 912.50825095 Da
- 单同位素质量
- 912.50825095 Da
- XLogP
- 1.7
- 极性表面积
- 275 Ų
- 氢键供体
- 10
- 氢键受体
- 17
- 可旋转键
- 8
- 重原子数
- 64
- 净电荷
- 0
- 结构复杂度
- 1760
结构标识
- InChIKey
- KWHRIYSRPSARCX-UYJUBCEVSA-N
- SMILES
- C[C@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
- InChI
- InChI=1S/C47H76O17/c1-21-11-16-47(41(56)57)18-17-44(6)23(37(47)46(21,8)58)9-10-27-43(5)14-13-28(42(3,4)26(43)12-15-45(27,44)7)62-39-35(30(51)24(49)20-59-39)64-40-36(33(54)31(52)25(19-48)61-40)63-38-34(55)32(53)29(50)22(2)60-38/h9,21-22,24-40,48-55,58H,10-20H2,1-8H3,(H,56,57)/t21-,22-,24+,25+,26-,27+,28-,29-,30-,31+,32+,33-,34+,35+,36+,37+,38-,39-,40-,43-,44+,45+,46+,47-/m0/s1