Polymyxin S1
[CAS# 63700-38-9]

Identification

• Name: Polymyxin S1
• Synonyms: N-[3-Amino-1-[[2-Hydroxy-1-[[1-(Hydroxymethyl)-2-Oxo-2-[[6,9,18-Tris(2-Aminoethyl)-3,12-Bis(1-Hydroxyethyl)-2,5,8,11,14,17,20-Heptaoxo-15-(Phenylmethyl)-1,4,7,10,13,16,19-Heptazacyclotricos-21-Yl]Amino]Ethyl]Carbamoyl]Propyl]Carbamoyl]Propyl]-6-Methyl-Octanamide; N-[3-Amino-1-[[[2-Hydroxy-1-[[[1-(Hydroxymethyl)-2-Oxo-2-[[6,9,18-Tris(2-Aminoethyl)-3,12-Bis(1-Hydroxyethyl)-2,5,8,11,14,17,20-Heptaoxo-15-(Phenylmethyl)-1,4,7,10,13,16,19-Heptazacyclotricos-21-Yl]Amino]Ethyl]Amino]-Oxomethyl]Propyl]Amino]-Oxomethyl]Propyl]-6-Methyloctanamide; N-[3-Amino-1-[[2-Hydroxy-1-[[2-Keto-1-Methylol-2-[[6,9,18-Tris(2-Aminoethyl)-15-(Benzyl)-3,12-Bis(1-Hydroxyethyl)-2,5,8,11,14,17,20-Heptaketo-1,4,7,10,13,16,19-Heptazacyclotricos-21-Yl]Amino]Ethyl]Carbamoyl]Propyl]Carbamoyl]Propyl]-6-Methyl-Caprylamide
• Molecular Formula: C₅₃H₉₁N₁₅O₁₅
• Molecular Weight: 1178.39
• CAS Registry Number: 63700-38-9
• SMILES: C2=C(CC1NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CCCCC(CC)C)CCN)C(O)C)CO)CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)C(O)C)CCN)CCN)C(O)C)CCN)C=CC=C2
• InChI: 1S/C53H91N15O15/c1-6-28(2)12-10-11-15-40(73)59-33(16-21-54)47(77)67-43(31(5)72)53(83)65-39(27-69)50(80)62-37-20-25-58-51(81)41(29(3)70)66-48(78)36(19-24-57)61-44(74)35(18-23-56)63-52(82)42(30(4)71)68-49(79)38(26-32-13-8-7-9-14-32)64-45(75)34(17-22-55)60-46(37)76/h7-9,13-14,28-31,33-39,41-43,69-72H,6,10-12,15-27,54-57H2,1-5H3,(H,58,81)(H,59,73)(H,60,76)(H,61,74)(H,62,80)(H,63,82)(H,64,75)(H,65,83)(H,66,78)(H,67,77)(H,68,79)
• InChIKey: QKTORMYLLAWGLE-UHFFFAOYSA-N

Properties

• Density: 1.332g/cm³ (Cal.)
• Boiling point: 1616.96°C at 760 mmHg (Cal.)
• Flash point: 931.704°C (Cal.)