3-[(2Z)-2-{[4-(2-carboxyethyl)-5-{[(2Z)-3-ethyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-3-methyl-1H-pyrrol-2-yl]methylidene}-5-{[(2E)-3-ethyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-3-methyl-2H-pyrrol-4-yl]propanoic acid

• ChemBase编号: 3956
• 分子式: C33H38N4O6
• 平均质量: 586.67802
• 单一同位素质量: 586.27913496
• SMILES: CCC1=C(C)C(=O)N/C/1=C/C1=N/C(=C\c2[nH]c(/C=C/3\NC(=O)C(=C3CC)C)c(CCC(=O)O)c2C)/C(=C1CCC(=O)O)C
• Canonical SMILES: CCC1=C(C)C(=O)N/C/1=C/C1=N/C(=C\c2[nH]c(c(c2C)CCC(=O)O)/C=C/2\NC(=O)C(=C2CC)C)/C(=C1CCC(=O)O)C
• InChI: InChI=1S/C33H38N4O6/c1-7-20-18(5)32(42)36-26(20)14-28-22(9-11-30(38)39)16(3)24(34-28)13-25-17(4)23(10-12-31(40)41)29(35-25)15-27-21(8-2)19(6)33(43)37-27/h13-15,34H,7-12H2,1-6H3,(H,36,42)(H,37,43)(H,38,39)(H,40,41)/b25-13-,26-14-,27-15+
• InChIKey: OJKQMHYPQBCGFM-KUFRHRLQSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2Z)-2-{[4-(2-carboxyethyl)-5-{[(2Z)-3-ethyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-3-methyl-1H-pyrrol-2-yl]methylidene}-5-{[(2E)-3-ethyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-3-methyl-2H-pyrrol-4-yl]propanoic acid
• IUPAC传统名: 3-[(5Z)-5-{[4-(2-carboxyethyl)-5-{[(2Z)-3-ethyl-4-methyl-5-oxo-1H-pyrrol-2-ylidene]methyl}-3-methyl-1H-pyrrol-2-yl]methylidene}-2-{[(2E)-3-ethyl-4-methyl-5-oxo-1H-pyrrol-2-ylidene]methyl}-4-methylpyrrol-3-yl]propanoic acid
• 别名: Mesobiliverdin Iv Alpha

登记号

• PubChem SID: 46508213; 160967391
• PubChem CID: 46936957

理论计算性质

JChem

• Acid pKa: 3.7666974
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 0.08152143
• LogD (pH = 7.4): -2.8347378
• Log P: 1.0904282
• 摩尔折射率: 169.2669 cm^3
• 极化性: 62.05861 Å^3
• 极化表面积: 160.95 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 3.8
• LOG S: -4.39
• 溶解度: 2.39e-02 g/l

详细说明

DrugBank - DB04363

Drug information: experimental