3,7,12-Trihydroxy-27-Carboxymethylcholestan-26-Oic Acid
[CAS# 82583-52-6]

Identification

• Name: 3,7,12-Trihydroxy-27-Carboxymethylcholestan-26-Oic Acid
• Synonyms: 2-[(4R)-4-[(5S,7R,10S,12S,13R,17R)-2,7,12-Trihydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Pentyl]Glutaric Acid; Thcmca; 3,7,12-Trihydroxy-27-Carboxymethylcholestan-26-Oic Acid
• Molecular Formula: C₂₉H₄₈O₇
• Molecular Weight: 508.69
• CAS Registry Number: 82583-52-6
• SMILES: [C@]34(C(C1C([C@@]2([C@H](C[C@H]1O)CCC(O)C2)C)C[C@@H]3O)CC[C@@H]4[C@@H](CCCC(C(=O)O)CCC(=O)O)C)C
• InChI: 1S/C29H48O7/c1-16(5-4-6-17(27(35)36)7-12-25(33)34)20-10-11-21-26-22(14-24(32)29(20,21)3)28(2)15-19(30)9-8-18(28)13-23(26)31/h16-24,26,30-32H,4-15H2,1-3H3,(H,33,34)(H,35,36)/t16-,17?,18+,19?,20-,21?,22?,23-,24+,26?,28+,29-/m1/s1
• InChIKey: PYDPTALDJCISIJ-LEXFQLMJSA-N

Properties

• Density: 1.204g/cm³ (Cal.)
• Boiling point: 678.467°C at 760 mmHg (Cal.)
• Flash point: 378.099°C (Cal.)