Repandusinic acid A
[CAS# 125516-10-1]

Identification

• Name: Repandusinic acid A
• Synonyms: repandusinic acid A
• Molecular Formula: C₄₁H₃₀O₂₈
• Molecular Weight: 970.66
• CAS Registry Number: 125516-10-1
• SMILES: OC(=O)[C@H]2OC(=O)c1cc(O)c(O)c(O)c1[C@@H]2\C(=C\C(O)=O)C(=O)O[C@H]7[C@@H]6OC(=O)c3cc(O)c(O)c(O)c3c4c(cc(O)c(O)c4O)C(=O)OC[C@H]7O[C@@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@@H]6O
• InChI: 1S/C41H30O28/c42-13-1-8(2-14(43)24(13)49)36(59)69-41-31(56)34-32(66-40(63)12(6-19(47)48)23-22-11(5-17(46)27(52)30(22)55)38(61)67-33(23)35(57)58)18(65-41)7-64-37(60)9-3-15(44)25(50)28(53)20(9)21-10(39(62)68-34)4-16(45)26(51)29(21)54/h1-6,18,23,31-34,41-46,49-56H,7H2,(H,47,48)(H,57,58)/b12-6-/t18-,23+,31-,32-,33+,34-,41+/m1/s1
• InChIKey: WUTXIOAKRFKQHK-BWPKHYERSA-N

Properties

• Density: 2.172g/cm³ (Cal.)
• Boiling point: 1610.214°C at 760 mmHg (Cal.)
• Flash point: 477.981°C (Cal.)
• Refractive index: 1.896 (Cal.)