(3S-(3alpha,3aalpha,4alpha,6aalpha,8alpha,9beta,10alpha,10aS*,11S*,12R*))-8-Acetyl-4-(Benzoyloxy)Octahydro-11,12-Dihydroxy-3-(Methoxycarbonyl)-9-Methyl-5-Oxo-3,10-Ethano-1H,8H-Furo(3,4-d)(1)Benzopyran-9-Acetic Acid
[CAS# 132616-54-7]

Identification

• Name: (3S-(3alpha,3aalpha,4alpha,6aalpha,8alpha,9beta,10alpha,10aS*,11S*,12R*))-8-Acetyl-4-(Benzoyloxy)Octahydro-11,12-Dihydroxy-3-(Methoxycarbonyl)-9-Methyl-5-Oxo-3,10-Ethano-1H,8H-Furo(3,4-d)(1)Benzopyran-9-Acetic Acid
• Synonyms: Bruceanic Acid B
• Molecular Formula: C₂₇H₃₀O₁₂
• Molecular Weight: 546.53
• CAS Registry Number: 132616-54-7
• SMILES: C5=C(C(OC1C(OC3C24C1C(C(C(C2C(C(C3)C(C)=O)(C)CC(O)=O)O)O)(OC4)C(OC)=O)=O)=O)C=CC=C5
• InChI: 1S/C27H30O12/c1-12(28)14-9-15-26-11-37-27(24(35)36-3,21(32)17(31)19(26)25(14,2)10-16(29)30)20(26)18(23(34)38-15)39-22(33)13-7-5-4-6-8-13/h4-8,14-15,17-21,31-32H,9-11H2,1-3H3,(H,29,30)
• InChIKey: WPXXXQOSXRQJOB-UHFFFAOYSA-N

Properties

• Density: 1.506g/cm³ (Cal.)
• Boiling point: 769.312°C at 760 mmHg (Cal.)
• Flash point: 256.451°C (Cal.)