Bruceanol C
[CAS# 114586-21-9]

Identification

• Name: Bruceanol C
• Synonyms: Picras-3-En-21-Oic Acid, 15-((4-(Acetyloxy)-3,4-Dimethyl-1-Oxo-2-Pentenyl)Oxy)-13,20-Epoxy-1,11,12-Trihydroxy-2,16-Dioxo-, Methyl Ester, (1Beta,11Beta,12Alpha,15Beta(E))-
• Molecular Formula: C₃₁H₃₈O₁₃
• Molecular Weight: 618.63
• CAS Registry Number: 114586-21-9
• SMILES: [C@H]24C15[C@@H]([C@@]3([C@@H](C[C@H]1OC(=O)[C@@H]2C(=O)C(=O)\C=C(C(OC(=O)C)(C)C)/C)C(=CC(=O)[C@H]3O)C)C)[C@@H](O)[C@H](O)[C@@]4(OC5)C(OC)=O
• InChI: 1S/C31H38O13/c1-12-8-17(34)24(37)29(6)15(12)10-18-30-11-42-31(27(40)41-7,25(38)21(36)23(29)30)22(30)19(26(39)43-18)20(35)16(33)9-13(2)28(4,5)44-14(3)32/h8-9,15,18-19,21-25,36-38H,10-11H2,1-7H3/b13-9+/t15-,18+,19+,21+,22+,23+,24+,25-,29-,30?,31+/m0/s1
• InChIKey: ZIQXGRZNRFCISN-OFGJEKSYSA-N

Properties

• Density: 1.437g/cm³ (Cal.)
• Boiling point: 815.894°C at 760 mmHg (Cal.)
• Flash point: 261.685°C (Cal.)