(3alpha,5beta,7alpha,12beta)-3-[(3-Carboxypropanoyl)oxy]-7,12-dihydroxycholan-24-oic acid
[CAS# 94159-47-4]

Identification

• Name: (3alpha,5beta,7alpha,12beta)-3-[(3-Carboxypropanoyl)oxy]-7,12-dihydroxycholan-24-oic acid
• Synonyms: (3α,5β,7α,12β)-3-(3-carboxy-1-oxopropoxy)-7,12-dihydroxycholan-24-oic acid
• Molecular Formula: C₂₈H₄₄O₈
• Molecular Weight: 508.64
• CAS Registry Number: 94159-47-4
• EINECS: 303-227-6
• SMILES: OC(=O)CCC(=O)O[C@H]3C[C@H]4C[C@@H](O)[C@@H]1[C@H](C[C@@H](O)[C@]2(C)[C@H](CC[C@@H]12)[C@H](C)CCC(O)=O)[C@@]4(C)CC3
• InChI: 1S/C28H44O8/c1-15(4-7-23(31)32)18-5-6-19-26-20(14-22(30)28(18,19)3)27(2)11-10-17(12-16(27)13-21(26)29)36-25(35)9-8-24(33)34/h15-22,26,29-30H,4-14H2,1-3H3,(H,31,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21-,22-,26+,27+,28-/m1/s1
• InChIKey: HCNXRYWFDFDKOR-LVLJDNOQSA-N

Properties

• Density: 1.26g/cm³ (Cal.)
• Boiling point: 687.884°C at 760 mmHg (Cal.)
• Flash point: 222.273°C (Cal.)