Bruceanol D
[CAS# 152645-84-6]

Identification

• Name: Bruceanol D
• Synonyms: Picras-3-En-21-Oic Acid, 15-((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: C₂₈H₃₆O₁₁
• Molecular Weight: 548.59
• CAS Registry Number: 152645-84-6
• SMILES: [C@H]35C12OC[C@]([C@@H]1[C@@H](OC(=O)\C=C(C(C)C)/C)C(O[C@@H]2C[C@@H]4[C@@]3([C@H](O)C(=O)C=C4C)C)=O)([C@@H](O)[C@@H]5O)C(OC)=O
• InChI: 1S/C28H36O11/c1-11(2)12(3)8-17(30)39-19-21-27(25(35)36-6)10-37-28(21)16(38-24(19)34)9-14-13(4)7-15(29)22(32)26(14,5)20(28)18(31)23(27)33/h7-8,11,14,16,18-23,31-33H,9-10H2,1-6H3/b12-8+/t14-,16+,18+,19+,20+,21-,22+,23-,26-,27-,28?/m0/s1
• InChIKey: LUENSCCBMNFJDY-WBYYUWGTSA-N

Properties

• Density: 1.41g/cm³ (Cal.)
• Boiling point: 726.913°C at 760 mmHg (Cal.)
• Flash point: 237.886°C (Cal.)