Rugosin A
[CAS# 84744-48-9]

Identification

• Name: Rugosin A
• Synonyms: Beta-D-Glucopyranose, Cyclic 4-2':6-2-(4-(6-Carboxy-2,3,4-Trihydroxyphenoxy)-4',5,5',6,6'-Pentahydroxy(1,1'-Biphenyl)-2,2'-Dicarboxylate) 1,2,3-Tris(3,4,5-Trihydroxybenzoate), (S)-; Acon1_002330
• Molecular Formula: C₄₈H₃₄O₃₁
• Molecular Weight: 1106.78
• CAS Registry Number: 84744-48-9
• SMILES: [C@H]3([C@H]([C@@H]2OC(C1=CC(=C(O)C(=C1C6=C(C(OC[C@H]2O[C@H]3OC(C4=CC(=C(C(=C4)O)O)O)=O)=O)C=C(OC5=C(C=C(C(=C5O)O)O)C(=O)O)C(=C6O)O)O)O)=O)OC(C7=CC(=C(C(=C7)O)O)O)=O)OC(C8=CC(=C(O)C(=C8)O)O)=O
• InChI: 1S/C48H34O31/c49-17-1-11(2-18(50)29(17)57)43(68)77-40-39-26(75-48(79-45(70)13-5-21(53)31(59)22(54)6-13)41(40)78-44(69)12-3-19(51)30(58)20(52)4-12)10-73-46(71)15-9-25(74-38-16(42(66)67)8-24(56)33(61)37(38)65)34(62)36(64)28(15)27-14(47(72)76-39)7-23(55)32(60)35(27)63/h1-9,26,39-41,48-65H,10H2,(H,66,67)/t26-,39-,40+,41-,48+/m1/s1
• InChIKey: OMQLRKHSGHBOQC-DQLQDYHGSA-N

Properties

• Density: 2.19g/cm³ (Cal.)
• Boiling point: 1643.1°C at 760 mmHg (Cal.)
• Flash point: 473.9°C (Cal.)