Acebrochol
[CAS# 514-50-1]

Identification

• Name: Acebrochol
• Synonyms: [(4S,6R,8S,9S,10R,13R,14S,17R)-4,6-Dibromo-17-[(1R)-1,5-Dimethylhexyl]-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl] Acetate; Acetic Acid [(4S,6R,8S,9S,10R,13R,14S,17R)-4,6-Dibromo-17-[(1R)-1,5-Dimethylhexyl]-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl] Ester; [(4S,6R,8S,9S,10R,13R,14S,17R)-4,6-Dibromo-10,13-Dimethyl-17-[(2R)-6-Methylheptan-2-Yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl] Ethanoate
• Molecular Formula: C₂₉H₄₈Br₂O₂
• Molecular Weight: 588.51
• CAS Registry Number: 514-50-1
• SMILES: [C@]34([C@H]([C@H]2[C@@H]([C@@]1(C([C@@H](C(CC1)OC(C)=O)Br)[C@@H](C2)Br)C)CC3)CC[C@@H]4[C@@H](CCCC(C)C)C)C
• InChI: 1S/C29H48Br2O2/c1-17(2)8-7-9-18(3)21-10-11-22-20-16-24(30)26-27(31)25(33-19(4)32)13-15-29(26,6)23(20)12-14-28(21,22)5/h17-18,20-27H,7-16H2,1-6H3/t18-,20+,21-,22+,23+,24-,25?,26?,27-,28-,29-/m1/s1
• InChIKey: NJTAPFKGQYWFQM-WNQILTAPSA-N

Properties

• Density: 1.268g/cm³ (Cal.)
• Boiling point: 552.661°C at 760 mmHg (Cal.)
• Flash point: 288.039°C (Cal.)