(3R,4R,5R,6R)-6-[3-[2-[[3-(2-carboxyethyl)-5-[(E)-(5-hydroxy-3-methyl-4-vinyl-pyrrol-2-ylidene)methyl]-4-methyl-2H-pyrrol-2-yl]methyl]-5-[(Z)-(5-hydroxy-4-methyl-3-vinyl-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoyloxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
[CAS# 874448-90-5]

Identification

• Name: (3R,4R,5R,6R)-6-[3-[2-[[3-(2-carboxyethyl)-5-[(E)-(5-hydroxy-3-methyl-4-vinyl-pyrrol-2-ylidene)methyl]-4-methyl-2H-pyrrol-2-yl]methyl]-5-[(Z)-(5-hydroxy-4-methyl-3-vinyl-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoyloxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
• Synonyms: Bilirubin Acyl-β-D-glucuronide (Mixture of Monoglucuronides)
• Molecular Formula: C₃₉H₄₄N₄O₁₂
• Molecular Weight: 760.79
• CAS Registry Number: 874448-90-5
• SMILES: Cc1c(c([nH]c1/C=C\2/C(=C(C(=N2)O)C)C=C)CC3C(=C(C(=N3)/C=C/4\C(=C(C(=N4)O)C=C)C)C)CCC(=O)O)CCC(=O)O[C@@H]5[C@@H]([C@@H]([C@H](C(O5)C(=O)O)O)O)O
• InChI: 1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-14,28,32-35,39,41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/b26-13+,27-14-/t28?,32-,33-,34-,35?,39+/m1/s1
• InChIKey: QQTLMVKDDYTRLR-DQHUCOQDSA-N

Properties

• Density: 1.477g/cm³ (Cal.)
• Boiling point: 984.847°C at 760 mmHg (Cal.)
• Flash point: 549.416°C (Cal.)
• Refractive index: 1.668 (Cal.)