(3S-(3alpha,3aalpha,4alpha(E),6aalpha,8alpha,9beta,10alpha,10aS*,11S*,12R*))-8-Acetyl-4-((4-(Acetyloxy)-3,4-Dimethyl-1-Oxo-2-Pentenyl)Oxy)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# 132587-60-1]

Identification

• Name: (3S-(3alpha,3aalpha,4alpha(E),6aalpha,8alpha,9beta,10alpha,10aS*,11S*,12R*))-8-Acetyl-4-((4-(Acetyloxy)-3,4-Dimethyl-1-Oxo-2-Pentenyl)Oxy)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 C
• Molecular Formula: C₂₉H₃₈O₁₄
• Molecular Weight: 610.61
• CAS Registry Number: 132587-60-1
• SMILES: [C@H]1(C(O[C@@H]4C23[C@H]1[C@](OC2)([C@@H]([C@H]([C@@H]3[C@@H]([C@H](C4)C(=O)C)CC(=O)OC)O)O)C(=O)OC)=O)OC(\C=C(C(C)(C)OC(=O)C)/C)=O
• InChI: 1S/C29H38O14/c1-12(27(4,5)43-14(3)31)8-19(33)42-22-23-28-11-40-29(23,26(37)39-7)24(35)21(34)20(28)16(10-18(32)38-6)15(13(2)30)9-17(28)41-25(22)36/h8,15-17,20-24,34-35H,9-11H2,1-7H3/b12-8+/t15-,16-,17+,20+,21+,22+,23+,24-,28?,29+/m1/s1
• InChIKey: OHZFUWABZIZYPL-WOONRUIUSA-N

Properties

• Density: 1.393g/cm³ (Cal.)
• Boiling point: 748.729°C at 760 mmHg (Cal.)
• Flash point: 238.929°C (Cal.)