POLYMIXIN B SULFATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
UNII 19371312D4
EPA CompTox DTXSID5045839

Structure

InChI Key HFMDLUQUEXNBOP-UHFFFAOYSA-N
Smiles CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)Cc2ccccc2)CC(C)C)CCN)CCN)C(C)O.OS(=O)(=O)O
InChI
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-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C56H98N16O13
Molecular Weight 1202.75
AlogP 4.0
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 18.0
Number of Rotational Bond 29.0
Polar Surface Area 529.05
Heavy Atoms 85.0

Cross References

Resources Reference
CAS NUMBER 1405-20-5
NORMAN SUSDAT
FDA SRS 19371312D4
PubChem 5702105
ChemSpider 4642483.0
CONTENTS