藻红胆素

3-[(2E,5E)-2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(3Z)-3-ethylidene-4-methyl-5-oxopyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid · CAS 18097-67-1

中文名: 藻红胆素
中文别名: 暂无
英文名: 3-[(2E,5E)-2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(3Z)-3-ethylidene-4-methyl-5-oxopyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid
CAS: 18097-67-1
CID: 6443764
IUPAC 名称: 3-[(2E,5E)-2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(3Z)-3-ethylidene-4-methyl-5-oxopyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid

名称与编号

中文名: 藻红胆素
中文别名: 暂无
英文名: 3-[(2E,5E)-2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(3Z)-3-ethylidene-4-methyl-5-oxopyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid
CAS: 18097-67-1
CID: 6443764
IUPAC 名称: 3-[(2E,5E)-2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(3Z)-3-ethylidene-4-methyl-5-oxopyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid

分子属性

分子式: C33H38N4O6
分子量: 586.7 g/mol
精确质量: 586.27913494 Da
单同位素质量: 586.27913494 Da
XLogP: 2.3
极性表面积: 161 Å²
氢键供体: 5
氢键受体: 7
可旋转键: 11
重原子数: 43
净电荷: 0
结构复杂度: 1430

结构标识

InChIKey: GLWKVDXAQHCAIO-CDHJOLGUSA-N
SMILES: C/C=C\1/C(C(=O)N=C1/C=C/2\C(=C(/C(=C\C3=C(C(=C(N3)CC4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)/N2)CCC(=O)O)C)C
InChI: InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,34-35H,2,9-13H2,1,3-6H3,(H,36,43)(H,38,39)(H,40,41)/b20-7-,25-14+,29-15+