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

• ChemBase编号: 2577
• 分子式: C33H34N4O6
• 平均质量: 582.64626
• 单一同位素质量: 582.24783483
• SMILES: CC1=C(CCC(=O)O)C(=O)N/C/1=C\c1[nH]c(/C=c/2\[nH]/c(=C\C3=NC(=O)C(=C3C)CCC(=O)O)/c(C=C)c2C)c(C=C)c1C
• Canonical SMILES: C=Cc1c([nH]c(c1C)/C=C/1\NC(=O)C(=C1C)CCC(=O)O)/C=c/1\[nH]/c(=C\C2=NC(=O)C(=C2C)CCC(=O)O)/c(c1C)C=C
• InChI: InChI=1S/C33H34N4O6/c1-7-20-16(3)24(13-26-18(5)22(32(42)36-26)9-11-30(38)39)34-28(20)14-25-17(4)21(8-2)29(35-25)15-27-19(6)23(33(43)37-27)10-12-31(40)41/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,36,42)(H,38,39)(H,40,41)/b25-14-,26-13-,29-15-
• InChIKey: ISQGGWQAVOHBFX-BGSBWKAWSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5Z)-5-[(5-{[(2Z,5Z)-5-{[3-(2-carboxyethyl)-4-methyl-2-oxo-2H-pyrrol-5-yl]methylidene}-4-ethenyl-3-methyl-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-ethenyl-3-methyl-1H-pyrrol-2-yl)methylidene]-4-methyl-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid
• IUPAC传统名: 3-[(5Z)-5-[(5-{[(2Z,5Z)-5-{[4-(2-carboxyethyl)-3-methyl-5-oxopyrrol-2-yl]methylidene}-4-ethenyl-3-methyl-1H-pyrrol-2-ylidene]methyl}-4-ethenyl-3-methyl-1H-pyrrol-2-yl)methylidene]-4-methyl-2-oxo-1H-pyrrol-3-yl]propanoic acid
• 别名: Biliverdin Ix Gamma Chromophore

登记号

• PubChem SID: 46506860; 160966027
• PubChem CID: 5839041

理论计算性质

JChem

• Acid pKa: 3.5626416
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): 0.54464203
• LogD (pH = 7.4): -2.865067
• Log P: 0.5403682
• 摩尔折射率: 169.1551 cm^3
• 极化性: 61.644917 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: 3.89
• LOG S: -4.75
• 溶解度: 1.03e-02 g/l

详细说明

DrugBank - DB02864

Drug information: experimental