Bruceanol A
[CAS# 101391-06-4]

Identification

• Name: Bruceanol A
• Synonyms: Bruceanol-A; Picras-3-En-21-Oic Acid, 15-(Benzoyloxy)-13,20-Epoxy-1,11,12-Trihydroxy-2,16-Dioxo-, Methyl Ester, (1Beta,11Beta,12Alpha,15Beta)-
• Molecular Formula: C₂₈H₃₀O₁₁
• Molecular Weight: 542.54
• CAS Registry Number: 101391-06-4
• SMILES: [C@@H]25C14[C@H]([C@@](OC1)([C@@H](O)[C@@H]2O)C(OC)=O)[C@@H](OC(=O)C3=CC=CC=C3)C(O[C@@H]4C[C@@H]6[C@@]5([C@H](O)C(=O)C=C6C)C)=O
• InChI: 1S/C28H30O11/c1-12-9-15(29)21(31)26(2)14(12)10-16-27-11-37-28(25(35)36-3,22(32)17(30)19(26)27)20(27)18(24(34)38-16)39-23(33)13-7-5-4-6-8-13/h4-9,14,16-22,30-32H,10-11H2,1-3H3/t14-,16+,17+,18+,19+,20+,21+,22-,26-,27?,28+/m0/s1
• InChIKey: QSNVEJIGBNLCQI-KMRSUJGASA-N

Properties

• Density: 1.519g/cm³ (Cal.)
• Boiling point: 759.658°C at 760 mmHg (Cal.)
• Flash point: 253.471°C (Cal.)