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

• ChemBase编号: 126152
• 分子式: C33H34N4O6
• 平均质量: 582.64626
• 单一同位素质量: 582.24783483
• SMILES: OC(=O)CCc1c(C)c(/C=C/2\NC(=O)C(=C2C=C)C)[nH]c1/C=C/1\N=C(/C=C/2\NC(=O)C(=C2C)C=C)C(=C1CCC(=O)O)C
• Canonical SMILES: C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(c(c3CCC(=O)O)C)/C=C/3\NC(=O)C(=C3C=C)C)/C(=C2C)CCC(=O)O)/NC1=O
• InChI: InChI=1S/C33H34N4O6/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/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)
• InChIKey: QBUVFDKTZJNUPP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 114-25-0
• PubChem SID: 162220493
• PubChem CID: 5353439; 251
• CHEBI ID: 17033
• CHEMBL: 455477
• Chemspider ID: 10628548
• 医学主题词(MeSH): Biliverdin
• 维基百科标题: Biliverdin

理论计算性质

• Acid pKa: 3.8685813
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -0.33365437
• LogD (pH = 7.4): -3.3118656
• Log P: 0.5727987
• 摩尔折射率: 169.3551 cm^3
• 极化性: 61.570114 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