chempirical

Colistin

C52H98N16O13CAS 1066-17-71155.46 g/mol

Open in Covalent MOL file
ONHH2NONHHOONHH2NOHNNHONHONHONHONHONHONHOH2NNH2NH2HO
AlcoholAmideLactamPrimary amine

Properties

Molecular formula
C52H98N16O13
Molar mass
1155.46 g/mol
Exact mass
1154.7499 Da
Melting point
200–220 °C
logP
-5.83Crippen estimate
Polar surface area
490.7 Ų
H-bond donors / acceptors
18 / 18
Rotatable bonds
28
Stereocentres
S, S, R, S, S, S, S, S, S, R, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
1066-17-7
SMILES
CCC(C)CCCC(=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
InChIKey
YKQOSKADJPQZHB-QNPLFGSASA-N
InChI
InChI=1S/C52H98N16O13/c1-9-29(6)11-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-27(2)3)66-50(79)39(26-28(4)5)65-45(74)34(15-21-55)60-46(37)75/h27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76)/t29?,30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,41+,42+/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • Colimycin
  • Coly-mycin
  • Totazina
  • Colisticina
  • Polymyxin E
  • Kangdisu
  • Colivet

Work with Colistin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Colistimethate8068-28-886 % similar Colistin sulfate1264-72-877 % similar Palmitoyl pentapeptide-4214047-00-448 % similar Tb500885340-08-944 % similar Palmitoyl tetrapeptide-10887140-79-644 % similar Caspofungin162808-62-038 % similar Plecanatide467426-54-638 % similar Sinapultide138531-07-437 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook