(3beta,4beta,5beta,7alpha,12alpha)-3,4,7,12-Tetrahydroxycholan-24-Oic Acid
[CAS# 129099-70-3]

Identification

• Name: (3beta,4beta,5beta,7alpha,12alpha)-3,4,7,12-Tetrahydroxycholan-24-Oic Acid
• Synonyms: 3β,4β,7α,12α-Tetrahydroxy-5β-cholan-24-oic Acid; LMST04010117
• Molecular Formula: C₂₄H₄₀O₆
• Molecular Weight: 424.57
• CAS Registry Number: 129099-70-3
• SMILES: O=C(O)CC[C@@H](C)[C@H]4CC[C@H]3[C@H]1[C@@H]([C@@]2([C@H](C[C@H]1O)[C@@H](O)[C@@H](O)CC2)C)C[C@H](O)[C@@]34C
• InChI: 1S/C24H40O6/c1-12(4-7-20(28)29)13-5-6-14-21-15(11-19(27)24(13,14)3)23(2)9-8-17(25)22(30)16(23)10-18(21)26/h12-19,21-22,25-27,30H,4-11H2,1-3H3,(H,28,29)/t12-,13-,14+,15+,16-,17+,18-,19+,21+,22-,23-,24-/m1/s1
• InChIKey: WGGZRKVUOFMQHM-VCELIZGUSA-N

Properties

• Density: 1.242g/cm³ (Cal.)
• Boiling point: 602.465°C at 760 mmHg (Cal.)
• Flash point: 332.186°C (Cal.)
• Refractive index: 1.574 (Cal.)