Found 1 result

Search term: MF = 'C_{58}H_{105}N_{16}O_{28}S_{5}'
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-[(sulfonatomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]ami no}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-{[(6R)-6-methyloctanoyl]amino}-4-[(sulfonatomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonate | C58H105N16O28S5

{[(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-[(sulfonatomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]ami no}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-{[(6R)-6-methyloctanoyl]amino}-4-[(sulfonatomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonate

  • Molecular FormulaC58H105N16O28S5
  • Average mass1634.872 Da
  • Monoisotopic mass1633.591553 Da
  • ChemSpider ID26331702

  • Charge - Charge

    defined stereocentres - 13 of 13 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-[(sulfonatomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]ami no}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-{[(6R)-6-methyloctanoyl]amino}-4-[(sulfonatomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonate [ACD/IUPAC Name]
{[(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-[(sulfonatométhyl)amino]éthyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]ami no}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-{[(6R)-6-méthyloctanoyl]amino}-4-[(sulfonatométhyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}méthanesulfonate [French] [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-[(sulfonatomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]ami no}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-{[(6R)-6-methyloctanoyl]amino}-4-[(sulfonatomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methansulfonat [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-[[(6R)-6-methyl-1-oxooctyl]amino]-7,10-dioxo-, ion(5-), (5S,8S,11S)- [ACD/Index 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-[(sulfonatomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-
{[(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-[(sulfonatomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-{[(6R)-6-methyloctanoyl]amino}-4-[(sulfonatomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonate
21-yl]amino}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-{[(6R)-6-methyloctanoyl]amino}-4-[(sulfonatomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonate
colistimethate A penta-anion
colistimethate A(5-)
colistin A methanesulfonate(5-)
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  • Miscellaneous

    • Chemical Class:

      The penta-anion resulting from the removal of protons from each of the sulfonic acid groups of colistimethate A. ChEBI CHEBI:59666

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 44
#H bond donors: 23
#Freely Rotating Bonds: 44
#Rule of 5 Violations: 3
ACD/LogP: -11.82
ACD/LogD (pH 5.5): -15.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -15.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 749 Å2
Polarizability:
Surface Tension:
Molar Volume:

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