Bilirubin Di-acyl-b-D-glucuronide

Base Information

• Chemical Name: Bilirubin Di-acyl-b-D-glucuronide
• CAS No.: 17459-92-6
• Molecular Formula: C45H52 N4 O18
• Molecular Weight: 936.91
• UNII: 9L71584RCM
• ChEMBL ID: CHEMBL1743142
• DSSTox Substance ID: DTXSID40904013
• Wikidata: Q3027844
• Wikipedia: Bilirubin_diglucuronide
• Mol file: 17459-92-6.mol

Synonyms:21H-Biline-8,12-dipropanoicacid,2,17-diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-,di-b-D-glucopyranuronosyl ester(9CI); Biline-8,12-dipropionic acid,1,10,19,22,23,24-hexahydro-2,7,13,17-tetramethyl-1,19-dioxo-3,18-divinyl-, di-b-D-glucopyranuronosyl ester(8CI); Bilirubin, di-b-D-glucuronopyranosyl ester (6CI,7CI); Bilirubin IXa diglucuronide; Bilirubindiglucuronide; Bilirubin glucuronide

Chemical Property of Bilirubin Di-acyl-b-D-glucuronide

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 1212.5°Cat760mmHg
• PKA: 2.38±0.70(Predicted)
• Flash Point: 687.1°C
• PSA: 363.80000
• Density: 1.57g/cm³
• LogP: -0.21540
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 12
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 18
• Exact Mass: 936.32766082
• Heavy Atom Count: 67
• Complexity: 2140

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(NC(=C1CCC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)CC3=C(C(=C(N3)C=C4C(=C(C(=O)N4)C)C=C)C)CCC(=O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C=C6C(=C(C(=O)N6)C=C)C
• Isomeric SMILES: CC1=C(NC(=C1CCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)CC3=C(C(=C(N3)/C=C\4/C(=C(C(=O)N4)C)C=C)C)CCC(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)/C=C\6/C(=C(C(=O)N6)C=C)C
• Uses: A metabolite of Bilirubin