Polymyxin B(1)
[CAS# 4135-11-9]

Identification

• Name: Polymyxin B(1)
• Synonyms: (6R)-N-[(1S)-3-Amino-1-[[(1S,2R)-1-[[(1S)-3-Amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-Tris(2-Aminoethyl)-3-(1-Hydroxyethyl)-12-Isobutyl-2,5,8,11,14,17,20-Heptaoxo-15-(Phenylmethyl)-1,4,7,10,13,16,19-Heptazacyclotricos-21-Yl]Carbamoyl]Propyl]Carbamoyl]-2-Hydroxy-Propyl]Carbamoyl]Propyl]-6-Methyl-Octanamide; (6R)-N-[(1S)-3-Amino-1-[[[(1S,2R)-1-[[[(1S)-3-Amino-1-[Oxo-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-Tris(2-Aminoethyl)-3-(1-Hydroxyethyl)-12-Isobutyl-2,5,8,11,14,17,20-Heptaoxo-15-(Phenylmethyl)-1,4,7,10,13,16,19-Heptazacyclotricos-21-Yl]Amino]Methyl]Propyl]Amino]-Oxomethyl]-2-Hydroxypropyl]Amino]-Oxomethyl]Propyl]-6-Methyloctanamide; (6R)-N-[(1S)-3-Amino-1-[[(1S,2R)-1-[[(1S)-3-Amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-Tris(2-Aminoethyl)-15-(Benzyl)-3-(1-Hydroxyethyl)-12-Isobutyl-2,5,8,11,14,17,20-Heptaketo-1,4,7,10,13,16,19-Heptazacyclotricos-21-Yl]Carbamoyl]Propyl]Carbamoyl]-2-Hydroxy-Propyl]Carbamoyl]Propyl]-6-Methyl-Caprylamide
• Molecular Formula: C₅₆H₉₈N₁₆O₁₃
• Molecular Weight: 1203.49
• CAS Registry Number: 4135-11-9
• SMILES: [C@H]1(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCC[C@@H](CC)C)CCN)[C@H](O)C)CCN)CCNC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)[C@H](O)C
• InChI: 1S/C56H98N16O13/c1-7-32(4)13-11-12-16-44(75)63-36(17-23-57)51(80)72-46(34(6)74)56(85)68-39(20-26-60)48(77)67-41-22-28-62-55(84)45(33(5)73)71-52(81)40(21-27-61)65-47(76)37(18-24-58)66-53(82)42(29-31(2)3)69-54(83)43(30-35-14-9-8-10-15-35)70-49(78)38(19-25-59)64-50(41)79/h8-10,14-15,31-34,36-43,45-46,73-74H,7,11-13,16-30,57-61H2,1-6H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)/t32-,33-,34-,36+,37+,38+,39+,40+,41+,42+,43-,45+,46+/m1/s1
• InChIKey: WQVJHHACXVLGBL-GOVYWFKWSA-N

Properties

• Density: 1.278g/cm³ (Cal.)
• Boiling point: 1571.559°C at 760 mmHg (Cal.)
• Flash point: 904.246°C (Cal.)