柴胡皂素A
Saikosaponin A · CAS 20736-09-8
- 中文名
- 柴胡皂素A
- 中文别名
- 暂无
- 英文名
- Saikosaponin A
- CAS
- 20736-09-8
- CID
- 167928
- IUPAC 名称
- (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
名称与编号
- 中文名
- 柴胡皂素A
- 中文别名
- 暂无
- 英文名
- Saikosaponin A
- CAS
- 20736-09-8
- CID
- 167928
- IUPAC 名称
- (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
分子属性
- 分子式
- C42H68O13
- 分子量
- 781 g/mol
- 精确质量
- 780.46599222 Da
- 单同位素质量
- 780.46599222 Da
- XLogP
- 2.5
- 极性表面积
- 208 Ų
- 氢键供体
- 8
- 氢键受体
- 13
- 可旋转键
- 6
- 重原子数
- 55
- 净电荷
- 0
- 结构复杂度
- 1490
结构标识
- InChIKey
- KYWSCMDFVARMPN-MSSMMRRTSA-N
- SMILES
- C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
- InChI
- InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1