(3S-(3alpha,3aalpha,4alpha(E),6aalpha,8alpha,9beta,10alpha,10aS,11S*,12R*))-8-Acetyloctahydro-11,12-Dihydroxy-4-((4-Hydroxy-3,4-Dimethyl-1-Oxo-2-Pentenyl)Oxy)-3-(Methoxycarbonyl)-9-Methyl-5-Oxo-3,10-Ethano-1H,8H-Furo(3,4-d)(1)Benzopyran-9-Acetic Acid
[CAS# 132587-61-2]

Identification

• Name: (3S-(3alpha,3aalpha,4alpha(E),6aalpha,8alpha,9beta,10alpha,10aS,11S*,12R*))-8-Acetyloctahydro-11,12-Dihydroxy-4-((4-Hydroxy-3,4-Dimethyl-1-Oxo-2-Pentenyl)Oxy)-3-(Methoxycarbonyl)-9-Methyl-5-Oxo-3,10-Ethano-1H,8H-Furo(3,4-d)(1)Benzopyran-9-Acetic Acid
• Synonyms: Bruceanic Acid D
• Molecular Formula: C₂₇H₃₆O₁₃
• Molecular Weight: 568.57
• CAS Registry Number: 132587-61-2
• SMILES: [C@@]14(OCC23C1C(OC(=O)\C=C(C(O)(C)C)/C)C(OC2CC(C(C3[C@H](O)[C@H]4O)CC(OC)=O)C(=O)C)=O)C(OC)=O
• InChI: 1S/C27H36O13/c1-11(25(3,4)35)7-17(30)40-20-21-26-10-38-27(21,24(34)37-6)22(32)19(31)18(26)14(9-16(29)36-5)13(12(2)28)8-15(26)39-23(20)33/h7,13-15,18-22,31-32,35H,8-10H2,1-6H3/b11-7+/t13?,14?,15?,18?,19-,20?,21?,22+,26?,27-/m0/s1
• InChIKey: FKCBKHBQLCJMBJ-USLLDNLKSA-N

Properties

• Density: 1.419g/cm³ (Cal.)
• Boiling point: 737.224°C at 760 mmHg (Cal.)
• Flash point: 240.095°C (Cal.)