您当前所在的位置:首页 > 产品中心 > 产品详细信息
8068-28-8 分子结构
点击图片或这里关闭

pentasodium N-[(1S)-3-amino-1-{[(1S,2R)-1-{[(1S)-3-amino-1-{[(3S,6S,9R,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(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 pentamethanesulfonate

ChemBase编号:133758
分子式:C58H115N16Na5O28S5
平均质量:1759.89795
单一同位素质量:1758.61587353
SMILES和InChIs

SMILES:
CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CC(C)C)CC(C)C)CCN)CCN)[C@@H](C)O.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
Canonical SMILES:
[O-]S(=O)(=O)C.[O-]S(=O)(=O)C.[O-]S(=O)(=O)C.[O-]S(=O)(=O)C.[O-]S(=O)(=O)C.NCC[C@@H](C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CC(C)C)CC(C)C)CCN)[C@H](O)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)CCCCC(CC)C)CCN.[Na+].[Na+].[Na+].[Na+].[Na+]
InChI:
InChI=1S/C53H100N16O13.5CH4O3S.5Na/c1-9-30(6)12-10-11-13-41(72)60-33(14-20-54)48(77)69-43(32(8)71)53(82)65-36(17-23-57)45(74)64-38-19-25-59-52(81)42(31(7)70)68-49(78)37(18-24-58)62-44(73)34(15-21-55)63-50(79)39(26-28(2)3)67-51(80)40(27-29(4)5)66-46(75)35(16-22-56)61-47(38)76;5*1-5(2,3)4;;;;;/h28-40,42-43,70-71H,9-27,54-58H2,1-8H3,(H,59,81)(H,60,72)(H,61,76)(H,62,73)(H,63,79)(H,64,74)(H,65,82)(H,66,75)(H,67,80)(H,68,78)(H,69,77);5*1H3,(H,2,3,4);;;;;/q;;;;;;5*+1/p-5/t30?,31-,32-,33+,34-,35+,36+,37+,38+,39+,40-,42+,43+;;;;;;;;;;/m1........../s1
InChIKey:
WSDSONZFNWDYGZ-BKFDUBCBSA-I

引用这个纪录

CBID:133758 http://www.chembase.cn/molecule-133758.html

Collapse All Expand All

名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
pentasodium N-[(1S)-3-amino-1-{[(1S,2R)-1-{[(1S)-3-amino-1-{[(3S,6S,9R,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(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 pentamethanesulfonate
IUPAC传统名
pentasodium N-[(1S)-3-amino-1-{[(1S,2R)-1-{[(1S)-3-amino-1-{[(3S,6S,9R,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(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 pentamesylate
别名
Colimycin sodium methanesulfonate
Methanesulfonic acid derivative of Polymyxin E
Polymyxin E sodium methanesulfonate
Colistin sodium methanesulfonate
CAS号
8068-28-8
EC号
232-516-9
MDL号
MFCD00130824
PubChem SID
162228035
24892418
PubChem CID
16211791

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID 价格
Sigma Aldrich
C1511 external link 加入购物车 请登录
数据来源 数据ID
PubChem 16211791 external link

理论计算性质

理论计算性质

JChem
Acid pKa 11.570662  质子受体 18 
质子供体 18  LogD (pH = 5.5) -22.614998 
LogD (pH = 7.4) -18.120953  Log P -7.6513867 
摩尔折射率 302.2701 cm3 极化性 120.02434 Å3
极化表面积 490.66 Å2 可自由旋转的化学键 29 
里宾斯基五规则 false 

分子性质

分子性质

安全信息 生物活性(PubChem)
RTECS编号
GH1650000 expand 查看数据来源
德国WGK号
2 expand 查看数据来源
个人保护装置
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand 查看数据来源
保存温度
2-8°C expand 查看数据来源

详细说明

详细说明

Sigma Aldrich Sigma Aldrich
Sigma Aldrich -  C1511 external link
Biochem/physiol Actions
Mode of Action: Binds to lipids on the cell cytoplasmic membrane of Gram-negative bacteria and disrupts the cell wall integrity.Antimicrobial spectrum: Gram-negative bacteria.
Cyclopolypeptide antibiotic. Endotoxin-binding capacity3 Colistin′s activity stems from the hydrophobic and hydrophillic regions. They solubilze the cytoplasmic membrane which contributes to the bactericidal effect 4.
Application
Colistin sodium methanesulfate is used to permeabilize bacterial cell membranes and to study mannose-resistant haemagglutination. It is used to study effective treatments of P. aeruginosa infections in cystic fibrosis patients 1 and to study the pharmacokinetics and BAL concentration of colistin in critically ill patients 2.
Protocols & Applications
Antibiotic Selector for application, solubility, solution stability, working concentration, and mode of action information

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    暂无数据
正在搜索,请耐心等待...(如果遇到网页错误或者长时间没有结果,请刷新页面[F5])

专利

专利

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

互联网资源

互联网资源

百度图标百度 google iconGoogle