Bacitracin
[CAS# 55852-84-1]

Identification

• Name: Bacitracin
• Synonyms: (4R)-5-[[(1S,2S)-1-[[(1S)-5-Amino-1-[[(1R)-4-Amino-1-[[(1S,2S)-1-[[(1R)-2-[[(1S)-2-[[(1R)-1-[[(1S)-3-Amino-1-Carboxy-3-Keto-Propyl]Carbamoyl]-3-Hydroxy-3-Keto-Propyl]Amino]-1-(3H-Imidazol-4-Ylmethyl)-2-Keto-Ethyl]Amino]-1-(Benzyl)-2-Keto-Ethyl]Carbamoyl]-2-Methyl-Butyl]Carbamoyl]Butyl]Carbamoyl]Pentyl]Carbamoyl]-2-Methyl-Butyl]Amino]-4-[[(2S)-2-[[2-(1-Amino-2-Methyl-Butyl)4,5-Dihydrothiazole-4-Carbonyl]Amino]-4-Methyl-Pentanoyl]Amino]-5-Keto-Valeric Acid; 2-Hydroxybenzoic Acid Salicyloyloxymethyl Ester; Bacitracin Methylene Disalicylate; Bacitracin Methylenedisalicylate
• Molecular Formula: C₈₁H₁₁₇N₁₇O₂₃S
• Molecular Weight: 1728.98
• CAS Registry Number: 55852-84-1
• EINECS: 259-862-3
• SMILES: [C@@H](NC(=O)C1N=C(SC1)C(N)C(CC)C)(C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)CC(=O)N)CC(=O)O)CC2=CN=C[NH]2)CC3=CC=CC=C3)[C@H](CC)C)CCCN)CCCCN)[C@H](CC)C)CCC(=O)O)CC(C)C.C5=C(C(OCOC(=O)C4=C(O)C=CC=C4)=O)C(=CC=C5)O
• InChI: 1S/C66H105N17O17S.C15H12O6/c1-9-35(6)52(70)65-81-48(32-101-65)62(96)76-43(26-34(4)5)58(92)74-42(22-23-50(85)86)57(91)83-53(36(7)10-2)63(97)75-40(20-15-16-24-67)55(89)73-41(21-17-25-68)56(90)82-54(37(8)11-3)64(98)79-44(27-38-18-13-12-14-19-38)59(93)77-45(28-39-31-71-33-72-39)60(94)78-46(30-51(87)88)61(95)80-47(66(99)100)29-49(69)84;16-12-7-3-1-5-10(12)14(18)20-9-21-15(19)11-6-2-4-8-13(11)17/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67-68,70H2,1-8H3,(H2,69,84)(H,71,72)(H,73,89)(H,74,92)(H,75,97)(H,76,96)(H,77,93)(H,78,94)(H,79,98)(H,80,95)(H,82,90)(H,83,91)(H,85,86)(H,87,88)(H,99,100);1-8,16-17H,9H2/t35?,36-,37-,40-,41+,42+,43-,44+,45-,46+,47-,48?,52?,53-,54-;/m0./s1
• InChIKey: POMORUSPLDFVEK-PHXAWWDYSA-N

Properties

• Boiling point: 1852.2°C at 760 mmHg (Cal.)
• Flash point: 1074°C (Cal.)