Methyl (6alpha,11beta,12alpha,13xi)-3-(beta-D-Allopyranosyloxy)-11,12-Dihydroxy-6-[(3-Methyl-2-Butenoyl)Oxy]-2,16-Dioxo-13,20-Epoxypicras-3-En-21-Oate
[CAS# 141271-79-6]

Identification

• Name: Methyl (6alpha,11beta,12alpha,13xi)-3-(beta-D-Allopyranosyloxy)-11,12-Dihydroxy-6-[(3-Methyl-2-Butenoyl)Oxy]-2,16-Dioxo-13,20-Epoxypicras-3-En-21-Oate
• Synonyms: Bruceoside C; Bruceoside-C
• Molecular Formula: C₃₂H₄₂O₁₆
• Molecular Weight: 682.67
• CAS Registry Number: 141271-79-6
• SMILES: O=C(O[C@@H]4[C@H]2C(=C(/O[C@@H]1O[C@@H]([C@@H](O)[C@@H](O)[C@H]1O)CO)C(=O)C[C@]2(C)[C@H]6[C@@H](O)[C@H](O)C3(OC[C@@]56[C@H]3CC(=O)O[C@H]45)C(=O)OC)/C)\C=C(/C)C
• InChI: 1S/C32H42O16/c1-11(2)6-16(35)46-24-18-12(3)23(48-28-21(39)20(38)19(37)14(9-33)45-28)13(34)8-30(18,4)25-22(40)26(41)32(29(42)43-5)15-7-17(36)47-27(24)31(15,25)10-44-32/h6,14-15,18-22,24-28,33,37-41H,7-10H2,1-5H3/t14-,15-,18-,19-,20-,21-,22-,24-,25-,26+,27-,28+,30+,31+,32?/m1/s1
• InChIKey: ASOOSZCOBHWYHJ-WQKZQFKXSA-N

Properties

• Density: 1.553g/cm³ (Cal.)
• Boiling point: 898.042°C at 760 mmHg (Cal.)
• Flash point: 284.991°C (Cal.)
• Refractive index: 1.633 (Cal.)