ChemSpider 2D Image | polymyxin B2 | C55H96N16O13

polymyxin B2

  • Molecular FormulaC55H96N16O13
  • Average mass1189.450 Da
  • Monoisotopic mass1188.734253 Da
  • ChemSpider ID10155045

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

34503-87-2 [RN]
Heptanamide, N-[(1S)-3-amino-1-[[[(1S,2R)-1-[[[(1S)-3-amino-1-[[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(phenylm ethyl)-1,4,7,10,13,16,19-heptaazacyclotricos-21-yl]amino]carbonyl]propyl]amino]carbonyl]-2-hydroxypropyl]amino]carbonyl]propyl]-6-methyl- [ACD/Index Name]
N-[(2S)-4-Amino-1-{[(2S,3R)-1-{[(2S)-4-amino-1-oxo-1-({(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-isobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-h eptaazacyclotricosan-21-yl}amino)-2-butanyl]amino}-3-hydroxy-1-oxo-2-butanyl]amino}-1-oxo-2-butanyl]-6-methylheptanamid [German] [ACD/IUPAC Name]
N-[(2S)-4-Amino-1-{[(2S,3R)-1-{[(2S)-4-amino-1-oxo-1-({(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-isobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-h eptaazacyclotricosan-21-yl}amino)-2-butanyl]amino}-3-hydroxy-1-oxo-2-butanyl]amino}-1-oxo-2-butanyl]-6-methylheptanamide [ACD/IUPAC Name]
N-[(2S)-4-Amino-1-{[(2S,3R)-1-{[(2S)-4-amino-1-oxo-1-({(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoéthyl)-15-benzyl-3-[(1R)-1-hydroxyéthyl]-12-isobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-h eptaazacyclotricosan-21-yl}amino)-2-butanyl]amino}-3-hydroxy-1-oxo-2-butanyl]amino}-1-oxo-2-butanyl]-6-méthylheptanamide [French] [ACD/IUPAC Name]
polymyxin B2
108965-69-1 [RN]
1404-26-8 [RN]
215-768-4 [EINECS]
4,10-anhydro[N-(6-methylheptanoyl)-L-2,4-diaminobutanoyl-L-threonyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-D-phenylalanyl-L-leucyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-threonine]
More...

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

99SJO09VH2 [DBID]
8185631 [DBID]
UNII:99SJO09VH2 [DBID]
UNII-99SJO09VH2 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1572.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 256.4±3.0 kJ/mol
Flash Point: 904.7±34.3 °C
Index of Refraction: 1.593
Molar Refractivity: 313.9±0.4 cm3
#H bond acceptors: 29
#H bond donors: 23
#Freely Rotating Bonds: 28
#Rule of 5 Violations: 3
ACD/LogP: -3.40
ACD/LogD (pH 5.5): -11.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 491 Å2
Polarizability: 124.5±0.5 10-24cm3
Surface Tension: 68.1±5.0 dyne/cm
Molar Volume: 925.9±5.0 cm3

Click to predict properties on the Chemicalize site


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