Rifandin
[CAS# 57184-22-2]

Identification

• Name: Rifandin
• Synonyms: Brn 1069385; R 761; Rifamycin, 3-(4-(2-Methylpropyl)-1-Piperazinyl)-
• Molecular Formula: C₄₅H₆₃N₃O₁₂
• Molecular Weight: 838.01
• CAS Registry Number: 57184-22-2
• SMILES: [C@]15(C(C2=C(O1)C(=C(C4=C2C(=C(N3CCN(CC(C)C)CC3)C(=C4O)NC(C(=C\C=C\[C@@H]([C@H](O)[C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](/C=C/O5)OC)C)OC(C)=O)C)O)C)C)/C)=O)O)O)C)=O)C
• InChI: 1S/C45H63N3O12/c1-22(2)21-47-16-18-48(19-17-47)35-34-39(53)32-31(40(35)54)33-42(28(8)38(32)52)60-45(10,43(33)55)58-20-15-30(57-11)25(5)41(59-29(9)49)27(7)37(51)26(6)36(50)23(3)13-12-14-24(4)44(56)46-34/h12-15,20,22-23,25-27,30,36-37,41,50-54H,16-19,21H2,1-11H3,(H,46,56)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,36-,37+,41+,45-/m0/s1
• InChIKey: XUBKCCSAVNRWOX-BVHPQESASA-N

Properties

• Density: 1.318g/cm³ (Cal.)
• Boiling point: 980.733°C at 760 mmHg (Cal.)
• Flash point: 546.928°C (Cal.)