(Z)-Aldosecologanin (Centauroside)
(Z)-Aldosecologanin (Centauroside) · CAS 471271-55-3
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- (Z)-Aldosecologanin (Centauroside)
- CAS
- 471271-55-3
- CID
- 10908841
- IUPAC 名称
- methyl (2S,3R,4S)-3-ethenyl-4-[(Z)-3-[(2S,3R,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
名称与编号
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- (Z)-Aldosecologanin (Centauroside)
- CAS
- 471271-55-3
- CID
- 10908841
- IUPAC 名称
- methyl (2S,3R,4S)-3-ethenyl-4-[(Z)-3-[(2S,3R,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
分子属性
- 分子式
- C34H46O19
- 分子量
- 758.7 g/mol
- 精确质量
- 758.26332923 Da
- 单同位素质量
- 758.26332923 Da
- XLogP
- -2.1
- 极性表面积
- 287 Ų
- 氢键供体
- 8
- 氢键受体
- 19
- 可旋转键
- 16
- 重原子数
- 53
- 净电荷
- 0
- 结构复杂度
- 1410
结构标识
- InChIKey
- MWLKXILGJPSPKZ-LWSBBEHMSA-N
- SMILES
- COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C/C=C(\C=O)/[C@H]2[C@H]([C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
- InChI
- InChI=1S/C34H46O19/c1-5-15-17(18(29(44)46-3)12-48-31(15)52-33-27(42)25(40)23(38)20(10-36)50-33)8-7-14(9-35)22-16(6-2)32(49-13-19(22)30(45)47-4)53-34-28(43)26(41)24(39)21(11-37)51-34/h5-7,9,12-13,15-17,20-28,31-34,36-43H,1-2,8,10-11H2,3-4H3/b14-7+/t15-,16-,17+,20-,21-,22+,23-,24-,25+,26+,27-,28-,31+,32+,33+,34+/m1/s1