Bruceanol B
[CAS# 101391-05-3]

Identification

• Name: Bruceanol B
• Synonyms: Bruceanol-B; Picras-3-En-21-Oic Acid, 13,20-Epoxy-1,11,12-Trihydroxy-2,16-Dioxo-15-((1-Oxopentyl)Oxy)-, Methyl Ester, (1Beta,11Beta,12Alpha,15Beta)-
• Molecular Formula: C₂₇H₃₆O₁₁
• Molecular Weight: 536.57
• CAS Registry Number: 101391-05-3
• SMILES: [C@@H]24C13[C@H]([C@@](OC1)([C@@H](O)[C@@H]2O)C(OC)=O)[C@@H](OC(=O)CCCCC)C(O[C@@H]3C[C@@H]5[C@@]4([C@H](O)C(=O)C=C5C)C)=O
• InChI: 1S/C27H36O11/c1-5-6-7-8-16(29)38-18-20-26-11-36-27(20,24(34)35-4)22(32)17(30)19(26)25(3)13(10-15(26)37-23(18)33)12(2)9-14(28)21(25)31/h9,13,15,17-22,30-32H,5-8,10-11H2,1-4H3/t13-,15+,17+,18+,19+,20+,21+,22-,25-,26?,27+/m0/s1
• InChIKey: NZDAVMOPAYYVCK-FIUJHEBUSA-N

Properties

• Density: 1.415g/cm³ (Cal.)
• Boiling point: 718.813°C at 760 mmHg (Cal.)
• Flash point: 236.732°C (Cal.)