(3alpha,5beta,7beta,12beta)-3,7,12-Trihydroxycholan-24-oic acid
[CAS# 81938-67-2]

Identification

• Name: (3alpha,5beta,7beta,12beta)-3,7,12-Trihydroxycholan-24-oic acid
• Synonyms: 2'-Deoxysepiapterin; 3α,7β,12β-Trihydroxy-5β-cholan-24-oic Acid; LMST04010089
• Molecular Formula: C₂₄H₄₀O₅
• Molecular Weight: 408.57
• CAS Registry Number: 81938-67-2
• 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[C@H](O)CC2)C)C[C@@H](O)[C@@]34C
• InChI: 1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20-,22+,23+,24-/m1/s1
• InChIKey: BHQCQFFYRZLCQQ-BJOVICNYSA-N

Properties

• Density: 1.185g/cm³ (Cal.)
• Boiling point: 583.876°C at 760 mmHg (Cal.)
• Flash point: 320.956°C (Cal.)