Cas no 51887-92-4 (Polymyxin E1,1-de[N2-(6-methyl-1-oxooctyl)-L-2,4-diaminobutanoicacid]-2-[N-(1-oxotetradecyl)-L-threonine]-, hydrochloride (9CI))

Polymyxin E1,1-de[N2-(6-methyl-1-oxooctyl)-L-2,4-diaminobutanoicacid]-2-[N-(1-oxotetradecyl)-L-threonine]-, hydrochloride (9CI) structure
51887-92-4 structure
Product Name:Polymyxin E1,1-de[N2-(6-methyl-1-oxooctyl)-L-2,4-diaminobutanoicacid]-2-[N-(1-oxotetradecyl)-L-threonine]-, hydrochloride (9CI)
CAS No:51887-92-4
MF:C54H103ClN14O12
MW:1175.93523240089
CID:379813
PubChem ID:3040261
Update Time:2025-04-19

Polymyxin E1,1-de[N2-(6-methyl-1-oxooctyl)-L-2,4-diaminobutanoicacid]-2-[N-(1-oxotetradecyl)-L-threonine]-, hydrochloride (9CI) Chemical and Physical Properties

Names and Identifiers

    • Polymyxin E1,1-de[N2-(6-methyl-1-oxooctyl)-L-2,4-diaminobutanoicacid]-2-[N-(1-oxotetradecyl)-L-threonine]-, hydrochloride (9CI)
    • LogP
    • N-[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3-(1-hydroxyethyl)-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-
    • alpha-N-n-Tetradecanoyl colistin nonapeptide hydrochloride
    • alpha-N-Tetradecanoyl colistin nonapeptide HCl
    • 51887-92-4
    • Inchi： 1S/C54H102N14O12.ClH/c1-8-9-10-11-12-13-14-15-16-17-18-19-43(71)67-45(35(7)70)54(80)64-38(22-27-57)47(73)63-40-24-29-59-53(79)44(34(6)69)68-50(76)39(23-28-58)61-46(72)36(20-25-55)62-51(77)41(30-32(2)3)66-52(78)42(31-33(4)5)65-48(74)37(21-26-56)60-49(40)75;/h32-42,44-45,69-70H,8-31,55-58H2,1-7H3,(H,59,79)(H,60,75)(H,61,72)(H,62,77)(H,63,73)(H,64,80)(H,65,74)(H,66,78)(H,67,71)(H,68,76);1H
    • InChI Key： MARYWSWSURABAX-UHFFFAOYSA-N
    • SMILES： Cl.O=C1C(CC(C)C)NC(C(CCN)NC(C(CCNC(C(C(C)O)NC(C(CCN)NC(C(CCN)NC(C(CC(C)C)N1)=O)=O)=O)=O)NC(C(CCN)NC(C(C(C)O)NC(CCCCCCCCCCCCC)=O)=O)=O)=O)=O

Computed Properties

  • Exact Mass: 1174.75759
  • Monoisotopic Mass: 1174.7568425g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 17
  • Hydrogen Bond Acceptor Count: 16
  • Heavy Atom Count: 81
  • Rotatable Bond Count: 31
  • Complexity: 1930
  • Covalently-Bonded Unit Count: 2
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 11
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 436?2

Experimental Properties

  • PSA: 435.54

Polymyxin E1,1-de[N2-(6-methyl-1-oxooctyl)-L-2,4-diaminobutanoicacid]-2-[N-(1-oxotetradecyl)-L-threonine]-, hydrochloride (9CI) Related Literature

51887-92-4 (Polymyxin E1,1-de[N2-(6-methyl-1-oxooctyl)-L-2,4-diaminobutanoicacid]-2-[N-(1-oxotetradecyl)-L-threonine]-, hydrochloride (9CI)) Related Products

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