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

• ChemBase编号: 106145
• 分子式: C33H36N4O6
• 平均质量: 584.66214
• 单一同位素质量: 584.26348489
• SMILES: CC1=C(/C=C/2\NC(=O)C(=C2C)C=C)N=C(CC2=NC(=C(C)C2CCC(=O)O)/C=C/2\NC(=O)C(=C2C=C)C)C1CCC(=O)O
• Canonical SMILES: C=CC1=C(C)/C(=C/C2=C(C)C(C(=N2)CC2=NC(=C(C2CCC(=O)O)C)/C=C/2\NC(=O)C(=C2C=C)C)CCC(=O)O)/NC1=O
• InChI: InChI=1S/C33H36N4O6/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/h7-8,13-14,22-23H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)
• InChIKey: KRAPUBRHQOHVHM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 635-65-4
• EC号: 211-239-7
• PubChem SID: 162087284
• PubChem CID: 6474108

理论计算性质

• Acid pKa: 3.6474164
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -2.0155885
• LogD (pH = 7.4): -4.11985
• Log P: -1.9601654
• 摩尔折射率: 168.4252 cm^3
• 极化性: 61.578358 Å^3
• 极化表面积: 157.52 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: 0°C, Protect from light
• RTECS编号: DU3038000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 危险公开号: R:22
• 安全公开号: S:36/37/39

产品相关信息

• 纯度: 99%

详细说明

MP Biomedicals - 02199474

From porcine gallbladder
Purity: 99%