(9,9'-Bianthracene)-2,2'-dicarboxylic acid, 5,5'-bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-, calcium salt, (R,S)-

(9,9'-Bianthracene)-2,2'-dicarboxylic acid, 5,5'-bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-, calcium salt, (R*,S*)- · CAS 52730-37-7

中文名: 暂无
中文别名: 暂无
英文名: (9,9'-Bianthracene)-2,2'-dicarboxylic acid, 5,5'-bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-, calcium salt, (R*,S*)-
CAS: 52730-37-7
CID: 54703374
IUPAC 名称: calcium 3-carboxy-10-[(9S)-2-carboxy-4-oxido-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-9-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-1-olate

名称与编号

中文名: 暂无
中文别名: 暂无
英文名: (9,9'-Bianthracene)-2,2'-dicarboxylic acid, 5,5'-bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-, calcium salt, (R*,S*)-
CAS: 52730-37-7
CID: 54703374
IUPAC 名称: calcium 3-carboxy-10-[(9S)-2-carboxy-4-oxido-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-9-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-1-olate

分子属性

分子式: C42H36CaO20
分子量: 900.8 g/mol
精确质量: 900.1425844 Da
单同位素质量: 900.1425844 Da
XLogP: 暂无
极性表面积: 354 Å²
氢键供体: 10
氢键受体: 20
可旋转键: 9
重原子数: 63
净电荷: 0
结构复杂度: 1550

结构标识

InChIKey: JQVYZJIFFAHQKX-CNFKCGATSA-L
SMILES: C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@H]2C5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8[O-])C(=O)O)C=C(C=C4[O-])C(=O)O.[Ca+2]
InChI: InChI=1S/C42H38O20.Ca/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46;/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58);/q;+2/p-2/t23-,24-,25+,26?,31-,32-,35+,36+,37-,38-,41-,42-;/m1./s1