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1405-20-5 molecular structure
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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 ID: 72659
Molecular Formular: C56H100N16O17S
Molecular Mass: 1301.5552
Monoisotopic Mass: 1300.71730682
SMILES and InChIs

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

Cite this record

CBID:72659 http://www.chembase.cn/molecule-72659.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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 Traditional name
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
Synonyms
Aerosporin
PMB
Poly-RX
Polymyxin B sulphate
CAS Number
1405-20-5
PubChem SID
162037584
PubChem CID
5702105

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Selleck Chemicals
S1395 external link Add to cart Please log in.
Data Source Data ID
PubChem 5702105 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.573131  H Acceptors 18 
H Donor 18  LogD (pH = 5.5) -22.212782 
LogD (pH = 7.4) -17.71875  Log P -7.249171 
Molar Refractivity 313.2155 cm3 Polarizability 124.05702 Å3
Polar Surface Area 490.66 Å2 Rotatable Bonds 29 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
-20°C expand Show data source
Salt Data
sulphate expand Show data source

DETAILS

DETAILS

Selleck Chemicals Selleck Chemicals
Selleck Chemicals - S1395 external link
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]

REFERENCES

REFERENCES

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

PATENTS

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INTERNET

INTERNET

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