chempirical

Colistin sulfate

C105H206N32O32S2CAS 1264-72-82493.11 g/mol

Open in Covalent MOL file
ONHH2NOHNNHH2NOHNNHONHONHONHONHONHONHOH2NNH2NH2HOOHONHONHONHONHONHONHONHH2NH2NNH2NHONH2NHOHHNONH2HNOHOHOSOOOHHOSOOOH
AlcoholAmideLactamPrimary amineSecondary amine

Properties

Molecular formula
C105H206N32O32S2
Molar mass
2493.11 g/mol
Exact mass
2491.4917 Da
logP
-11.63Crippen estimate
Polar surface area
1096.4 Ų
H-bond donors / acceptors
40 / 40
Rotatable bonds
59
Stereocentres
S, S, S, S, S, S, S, S, R, S, R, R, R, S, S, S, R, S, S, S, S, S, R, Sin SMILES atom order

Identifiers

CAS number
1264-72-8
SMILES
CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](CN[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)[C@@H](C)O.C[C@H]([C@H]1C(=O)NCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCN)CCN)CC(C)C)CC(C)C)CCN)NC(=O)[C@H](CCN)NC[C@@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)CCCCC(C)C)O.OS(=O)(=O)O.OS(=O)(=O)O
InChIKey
ZESIAEVDVPWEKB-ORCFLVBFSA-N
InChI
InChI=1S/C53H102N16O12.C52H100N16O12.2H2O4S/c1-9-31(6)12-10-11-13-43(72)61-35(15-21-55)46(74)68-42(32(7)70)28-60-34(14-20-54)45(73)65-39-19-25-59-53(81)44(33(8)71)69-50(78)38(18-24-58)63-47(75)36(16-22-56)64-51(79)40(26-29(2)3)67-52(80)41(27-30(4)5)66-48(76)37(17-23-57)62-49(39)77;1-28(2)11-9-10-12-42(71)60-34(14-20-54)45(73)67-41(31(7)69)27-59-33(13-19-53)44(72)64-38-18-24-58-52(80)43(32(8)70)68-49(77)37(17-23-57)62-46(74)35(15-21-55)63-50(78)39(25-29(3)4)66-51(79)40(26-30(5)6)65-47(75)36(16-22-56)61-48(38)76;2*1-5(2,3)4/h29-42,44,60,70-71H,9-28,54-58H2,1-8H3,(H,59,81)(H,61,72)(H,62,77)(H,63,75)(H,64,79)(H,65,73)(H,66,76)(H,67,80)(H,68,74)(H,69,78);28-41,43,59,69-70H,9-27,53-57H2,1-8H3,(H,58,80)(H,60,71)(H,61,76)(H,62,74)(H,63,78)(H,64,72)(H,65,75)(H,66,79)(H,67,73)(H,68,77);2*(H2,1,2,3,4)/t31?,32-,33-,34+,35+,36+,37+,38+,39+,40+,41-,42+,44+;31-,32-,33+,34+,35+,36+,37+,38+,39+,40-,41+,43+;;/m11../s1

Weigh it out

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

Names and synonyms

8 names
  • Colistin, sulfate (salt)
  • Colimycin sulfate
  • Colomycin syrup
  • Polymyxin E, sulfate (salt)
  • Polymyxin E sulfate
  • Belcomycin
  • Colomycin
  • Nipoxyme

Work with Colistin sulfate

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

Elsewhere

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