(20beta)-3,11-Dioxoolean-12-En-29-Oic Acid
[CAS# 7020-50-0]

Identification

• Name: (20beta)-3,11-Dioxoolean-12-En-29-Oic Acid
• Synonyms: (2S,4As,6As,6Ar,6Br,8Ar,12As,14Br)-10,13-Diketo-2,4A,6A,6B,9,9,12A-Heptamethyl-1,3,4,5,6,6A,7,8,8A,11,12,14B-Dodecahydropicene-2-Carboxylic Acid; 3-Oxoglycyrrhetinate; C02943
• Molecular Formula: C₃₀H₄₄O₄
• Molecular Weight: 468.68
• CAS Registry Number: 7020-50-0
• EINECS: 230-299-5
• SMILES: [C@@]13([C@]5(C(=CC([C@@H]1[C@@]2([C@H](C(C)(C)C(CC2)=O)CC3)C)=O)[C@@H]4C[C@@](C(=O)O)(CC[C@@]4(CC5)C)C)C)C
• InChI: 1S/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,23+,26+,27-,28-,29+,30+/m0/s1
• InChIKey: QGWDYPREORDRIT-LPXJIFNVSA-N

Properties

• Density: 1.141g/cm³ (Cal.)
• Boiling point: 586.827°C at 760 mmHg (Cal.)
• Flash point: 322.739°C (Cal.)

References

• (1): A. P. J. Brunskill, H. W. Thompson and R. A. Lalancette. (+)-3-Oxoglycyrrhetinic acid: catemeric hydrogen bonding in a non-racemic triterpenoid diketo acid, Acta Cryst. (1999). C55, 1902-1905