Bilirubin Di-Acyl-beta-D-Glucuronide
[CAS# 17459-92-6]

Identification

• Name: Bilirubin Di-Acyl-beta-D-Glucuronide
• Synonyms: (2S,3S,4S,5R,6S)-6-[3-[2-[[3-[3-[(2S,3R,4S,5S,6S)-6-Carboxy-3,4,5-Trihydroxy-Tetrahydropyran-2-Yl]Oxy-3-Oxo-Propyl]-4-Methyl-5-[(Z)-(3-Methyl-5-Oxo-4-Vinyl-Pyrrol-2-Ylidene)Methyl]-1H-Pyrrol-2-Yl]Methyl]-4-Methyl-5-[(Z)-(4-Methyl-5-Oxo-3-Vinyl-Pyrrol-2-Ylidene)Methyl]-1H-Pyrrol-3-Yl]Propanoyloxy]-3,4,5-Trihydroxy-Tetrahydropyran-2-Carboxylic Acid; (2S,3S,4S,5R,6S)-6-[3-[2-[[3-[3-[[(2S,3R,4S,5S,6S)-6-Carboxy-3,4,5-Trihydroxy-2-Tetrahydropyranyl]Oxy]-3-Oxopropyl]-4-Methyl-5-[(Z)-(3-Methyl-5-Oxo-4-Vinyl-2-Pyrrolylidene)Methyl]-1H-Pyrrol-2-Yl]Methyl]-4-Methyl-5-[(Z)-(4-Methyl-5-Oxo-3-Vinyl-2-Pyrrolylidene)Methyl]-1H-Pyrrol-3-Yl]-1-Oxopropoxy]-3,4,5-Trihydroxy-2-Tetrahydropyrancarboxylic Acid; (2S,3S,4S,5R,6S)-6-[3-[2-[[3-[3-[(2S,3R,4S,5S,6S)-6-Carboxy-3,4,5-Trihydroxy-Tetrahydropyran-2-Yl]Oxy-3-Keto-Propyl]-5-[(Z)-(5-Keto-3-Methyl-4-Vinyl-3-Pyrrolin-2-Ylidene)Methyl]-4-Methyl-1H-Pyrrol-2-Yl]Methyl]-5-[(Z)-(5-Keto-4-Methyl-3-Vinyl-3-Pyrrolin-2-Ylidene)Methyl]-4-Methyl-1H-Pyrrol-3-Yl]Propanoyloxy]-3,4,5-Trihydroxy-Tetrahydropyran-2-Carboxylic Acid
• Molecular Formula: C₄₅H₅₂N₄O₁₈
• Molecular Weight: 936.92
• CAS Registry Number: 17459-92-6
• SMILES: [C@@H]1(O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)OC(=O)CCC2=C([NH]C(=C2C)/C=C/3NC(C(=C3C=C)C)=O)CC4=C(C(=C([NH]4)/C=C/5NC(C(=C5C)C=C)=O)C)CCC(O[C@@H]6O[C@@H]([C@H]([C@@H]([C@H]6O)O)O)C(=O)O)=O)C(=O)O
• InChI: 1S/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,13-14,32-39,44-47,52-57H,1-2,9-12,15H2,3-6H3,(H,48,59)(H,49,58)(H,60,61)(H,62,63)/b26-13-,27-14-/t32-,33-,34-,35-,36+,37+,38-,39-,44+,45+/m0/s1
• InChIKey: SCJLWMXOOYZBTH-BTVQFETGSA-N

Properties

• Density: 1.576g/cm³ (Cal.)
• Boiling point: 1212.509°C at 760 mmHg (Cal.)
• Flash point: 687.1°C (Cal.)