3-Oxo-6,7-seco-5beta-cholestane-6,7-dioic acid
[CAS# 28097-22-5]

Identification

• Name: 3-Oxo-6,7-seco-5beta-cholestane-6,7-dioic acid
• Synonyms: (1R,3As,7Ar)-5-[(1R,2S)-2-Carboxy-1-Methyl-4-Oxo-Cyclohexyl]-1-[(1R)-1,5-Dimethylhexyl]-7A-Methyl-1,2,3,3A,4,5,6,7-Octahydroindene-4-Carboxylic Acid; (1R,3As,7Ar)-5-[(1R,2S)-2-Carboxy-1-Methyl-4-Oxocyclohexyl]-1-[(1R)-1,5-Dimethylhexyl]-7A-Methyl-1,2,3,3A,4,5,6,7-Octahydroindene-4-Carboxylic Acid; (1R,3As,7Ar)-5-[(1R,2S)-2-Carboxy-4-Keto-1-Methyl-Cyclohexyl]-1-[(1R)-1,5-Dimethylhexyl]-7A-Methyl-1,2,3,3A,4,5,6,7-Octahydroindene-4-Carboxylic Acid
• Molecular Formula: C₂₇H₄₄O₅
• Molecular Weight: 448.64
• CAS Registry Number: 28097-22-5
• SMILES: [C@@H]3([C@@H](CCCC(C)C)C)[C@@]1([C@H](C(C(=O)O)C(CC1)[C@]2(CCC(C[C@@H]2C(=O)O)=O)C)CC3)C
• InChI: 1S/C27H44O5/c1-16(2)7-6-8-17(3)19-9-10-20-23(25(31)32)21(12-14-26(19,20)4)27(5)13-11-18(28)15-22(27)24(29)30/h16-17,19-23H,6-15H2,1-5H3,(H,29,30)(H,31,32)/t17-,19-,20+,21?,22-,23?,26-,27-/m1/s1
• InChIKey: QZFBASCDCQFEPQ-OEXLHLOQSA-N

Properties

• Density: 1.094g/cm³ (Cal.)
• Boiling point: 589.65°C at 760 mmHg (Cal.)
• Flash point: 324.444°C (Cal.)