ChemSpider 2D Image | {[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-Hydroxyethyl]-12,15-diisobutyl-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}- 3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-[(6-methylheptanoyl)amino]-4-[(sulfomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonic acid | C57H108N16O28S5

{[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-Hydroxyethyl]-12,15-diisobutyl-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}- 3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-[(6-methylheptanoyl)amino]-4-[(sulfomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonic acid

  • Molecular FormulaC57H108N16O28S5
  • Average mass1625.883 Da
  • Monoisotopic mass1624.612305 Da
  • ChemSpider ID26331705

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

{[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-Hydroxyethyl]-12,15-diisobutyl-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}- 3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-[(6-methylheptanoyl)amino]-4-[(sulfomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonic acid [ACD/IUPAC Name]
{[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-Hydroxyethyl]-12,15-diisobutyl-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}- 3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-[(6-methylheptanoyl)amino]-4-[(sulfomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methansulfonsäure [German] [ACD/IUPAC Name]
2,6,9,14-Tetraazapentadecane-1,15-disulfonic acid, 8-[(1R)-1-hydroxyethyl]-5-[[[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris[2-[( sulfomethyl)amino]ethyl]-1,4,7,10,13,16,19-heptaazacyclotricos-21-yl]amino]carbonyl]-11-[(6-methyl-1-oxoheptyl)amino]-7,10-dioxo-, (5S,8S,11S)- [ACD/Index Name]
Acide {[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyéthyl]-12,15-diisobutyl-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfométhyl)amino]éthyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]a mino}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-[(6-méthylheptanoyl)amino]-4-[(sulfométhyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}méthanesulfonique [French] [ACD/IUPAC Name]
{[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-[(6-methylheptanoyl)amino]-4-[(sulfomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonic acid
1034498-27-5 [RN]
12705-41-8 [RN]
Colistimethate
colistimethate B
COLISTIN B HYDROGEN METHANESULFONATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

004U31C6CW [DBID]
UNII:004U31C6CW [DBID]
UNII-004U31C6CW [DBID]
  • Miscellaneous

    • Chemical Class:

      Colistin B in which each of the primary amino groups is converted into the corresponding aminomethanesulfonic acid, commonly by the action of formaldehyde followed by sodium bisulfite. ChEBI CHEBI:59671
      Colistin B in which each of the primary amino groups is converted to the corresponding aminomethanesulfonic acid, commonly by the action of formaldehyde followed by sodium bisulfite. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59671, CHEBI:59671

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.609
Molar Refractivity: 378.2±0.4 cm3
#H bond acceptors: 44
#H bond donors: 23
#Freely Rotating Bonds: 43
#Rule of 5 Violations: 3
ACD/LogP: -12.35
ACD/LogD (pH 5.5): -16.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -16.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 734 Å2
Polarizability: 149.9±0.5 10-24cm3
Surface Tension: 81.2±5.0 dyne/cm
Molar Volume: 1092.7±5.0 cm3

Click to predict properties on the Chemicalize site


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