N-[3-amino-1-({1-[(3-amino-1-{[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl)carbamoyl]-2-hydroxypropyl}carbamoyl)propyl]-6-methyloctanamide; sulfuric acid

• ChemBase编号: 72659
• 分子式: C56H100N16O17S
• 平均质量: 1301.5552
• 单一同位素质量: 1300.71730682
• SMILES: N1C(C(=O)NC(C(=O)NC(C(=O)NC(CCN)C(=O)NC(C(=O)NCCC(C(=O)NC(C1=O)CCN)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CCCCC(CC)C)CCN)C(O)C)CCN)C(O)C)CCN)CC(C)C)Cc1ccccc1.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.NCCC(C(=O)NC1CCNC(=O)C(NC(=O)C(CCN)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)Cc1ccccc1)CC(C)C)CCN)C(O)C)NC(=O)C(C(O)C)NC(=O)C(NC(=O)CCCCC(CC)C)CCN
• InChI: InChI=1S/C56H98N16O13.H2O4S/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;1-5(2,3)4/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);(H2,1,2,3,4)
• InChIKey: HFMDLUQUEXNBOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-amino-1-({1-[(3-amino-1-{[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl)carbamoyl]-2-hydroxypropyl}carbamoyl)propyl]-6-methyloctanamide; sulfuric acid
• IUPAC传统名: N-[3-amino-1-({1-[(3-amino-1-{[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl)carbamoyl]-2-hydroxypropyl}carbamoyl)propyl]-6-methyloctanamide; sulfuric acid
• 别名: Aerosporin; PMB; Poly-RX; Polymyxin B sulphate

登记号

• CAS号: 1405-20-5
• PubChem SID: 162037584
• PubChem CID: 5702105

理论计算性质

• Acid pKa: 11.573131
• 质子受体: 18
• 质子供体: 18
• LogD (pH = 5.5): -22.212782
• LogD (pH = 7.4): -17.71875
• Log P: -7.249171
• 摩尔折射率: 313.2155 cm^3
• 极化性: 124.05702 Å^3
• 极化表面积: 490.66 Å^2
• 可自由旋转的化学键: 29
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: -20°C

产品相关信息

• 成盐信息: sulphate

详细说明

Selleck Chemicals - S1395

Research Area: Infection
Biological Activity:
Polymyxin B is an antibiotic primarily used for resistant gram-negative infections. Polymyxins bind to the cell membrane and alter its structure making it more permeable. The resulting water uptake leads to cell death. They are cationic, basic proteins that act like detergents (surfactants). It is commonly used in the topical first-aid preparation Neosporin. [1]

参考文献

• http://www.rxlist.com/polymyxin-b-drug.htm