Bruceanic Acid A Methyl Ester
[CAS# 53663-08-4]

Identification

• Name: Bruceanic Acid A Methyl Ester
• Synonyms: Nsc238184; 3,10-Ethano-1H,8H-Furo(3,4-D)(1)Benzopyran-9-Acetic Acid, 8-Acetyl-4-((3,4-Dimethyl-1-Oxo-2-Pentenyl)Oxy)Octahydro-11,12-Dihydroxy-3-(Methoxycarbonyl)-9-Methyl-5-Oxo-, Methyl Ester, (3S-(3Alpha,3Aalpha,4Alpha(E),6Aalpha,8Alpha,9Beta,10Alpha,10As*,11S*,12R*))-; Methyl Bruceanic Acid A
• Molecular Formula: C₂₈H₃₈O₁₂
• Molecular Weight: 566.60
• CAS Registry Number: 53663-08-4
• SMILES: C(C4(C2C13C(C(OC1)(C(O)C2O)C(OC)=O)C(OC(=O)\C=C(C(C)C)/C)C(OC3CC4C(=O)C)=O)C)C(OC)=O
• InChI: 1S/C28H38O12/c1-12(2)13(3)8-17(30)40-20-22-27-11-38-28(22,25(35)37-7)23(33)19(32)21(27)26(5,10-18(31)36-6)15(14(4)29)9-16(27)39-24(20)34/h8,12,15-16,19-23,32-33H,9-11H2,1-7H3/b13-8+
• InChIKey: YGHOWFTZPVOCHA-MDWZMJQESA-N

Properties

• Density: 1.35g/cm³ (Cal.)
• Boiling point: 688.994°C at 760 mmHg (Cal.)
• Flash point: 220.755°C (Cal.)