4-[4-(Dimethylamino)-N-methyl-L-phenylalanine]virginiamycin S1
[CAS# 3131-03-1]

Identification

• Name: 4-[4-(Dimethylamino)-N-methyl-L-phenylalanine]virginiamycin S1
• Synonyms: Antibiotic 899; Antibiotic Pa 114 B1; Antibiotic Pa 114B
• Molecular Formula: C₄₅H₅₄N₈O₁₀
• Molecular Weight: 866.97
• CAS Registry Number: 3131-03-1
• SMILES: C6=C(CC2N(C(=O)C5N(C(=O)C(NC(=O)C(NC(=O)C1=C(O)C=CC=N1)C(OC(=O)C(NC(=O)C3N(C2=O)CCC(=O)C3)C4=CC=CC=C4)C)CC)CCC5)C)C=CC(=C6)N(C)C
• InChI: 1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56)
• InChIKey: YGXCETJZBDTKRY-UHFFFAOYSA-N

Properties

• Density: 1.387g/cm³ (Cal.)
• Boiling point: 1202.138°C at 760 mmHg (Cal.)
• Flash point: 680.829°C (Cal.)