Sitofibrate
[CAS# 55902-94-8]

Identification

• Name: Sitofibrate
• Synonyms: [(3S,8S,9S,10R,13R,14S,17R)-17-(4-Ethyl-1,5-Dimethyl-Hexyl)-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl] 2-(4-Chlorophenoxy)-2-Methyl-Propanoate; 2-(4-Chlorophenoxy)-2-Methylpropanoic Acid [(3S,8S,9S,10R,13R,14S,17R)-17-(4-Ethyl-1,5-Dimethylhexyl)-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl] Ester; 2-(4-Chlorophenoxy)-2-Methyl-Propionic Acid [(3S,8S,9S,10R,13R,14S,17R)-17-(4-Ethyl-1,5-Dimethyl-Hexyl)-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl] Ester
• Molecular Formula: C₃₉H₅₉ClO₃
• Molecular Weight: 611.35
• CAS Registry Number: 55902-94-8
• SMILES: [C@H]23[C@H]1[C@@]([C@H](CC1)C(CCC(C(C)C)CC)C)(CC[C@@H]2[C@@]5(C(=CC3)C[C@@H](OC(=O)C(OC4=CC=C(Cl)C=C4)(C)C)CC5)C)C
• InChI: 1S/C39H59ClO3/c1-9-27(25(2)3)11-10-26(4)33-18-19-34-32-17-12-28-24-31(20-22-38(28,7)35(32)21-23-39(33,34)8)42-36(41)37(5,6)43-30-15-13-29(40)14-16-30/h12-16,25-27,31-35H,9-11,17-24H2,1-8H3/t26?,27?,31-,32-,33+,34-,35-,38-,39+/m0/s1
• InChIKey: AKGJIVJDHCUPMI-BDTJSYDRSA-N

Properties

• Density: 1.073g/cm³ (Cal.)
• Boiling point: 640.09°C at 760 mmHg (Cal.)
• Flash point: 144.995°C (Cal.)