ChemSpider 2D Image | S-[(2R)-2,3-Bis(palmitoyloxy)propyl]-N-{23-[(1-{2-[(6-{(2Z)-2-[(2E,4E)-5-(1-ethyl-5-sulfonato-3H-indolium-2-yl)-2,4-pentadien-1-ylidene]-5-sulfonato-2,3-dihydro-1H-indol-1-yl}hexanoyl)amino]ethyl}-2,5 -dioxo-3-pyrrolidinyl)sulfanyl]-5,21-dioxo-3,10,13,16-tetraoxa-6,20-diazatricosan-1-oyl}-L-cysteinylglycyl-N-(19-amino-15,19-dioxo-4,7,10,17-tetraoxa-14-azanonadec-1-yl)-D-serinamide | C109H175N12O30S4

S-[(2R)-2,3-Bis(palmitoyloxy)propyl]-N-{23-[(1-{2-[(6-{(2Z)-2-[(2E,4E)-5-(1-ethyl-5-sulfonato-3H-indolium-2-yl)-2,4-pentadien-1-ylidene]-5-sulfonato-2,3-dihydro-1H-indol-1-yl}hexanoyl)amino]ethyl}-2,5 -dioxo-3-pyrrolidinyl)sulfanyl]-5,21-dioxo-3,10,13,16-tetraoxa-6,20-diazatricosan-1-oyl}-L-cysteinylglycyl-N-(19-amino-15,19-dioxo-4,7,10,17-tetraoxa-14-azanonadec-1-yl)-D-serinamide

  • Molecular FormulaC109H175N12O30S4
  • Average mass2261.879 Da
  • Monoisotopic mass2260.142578 Da
  • ChemSpider ID28667163

  • Charge - Charge

    defined stereocentres - 3 of 4 defined stereocentres

More details:

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

D-Serinamide, S-[(2R)-2,3-bis[(1-oxohexadecyl)oxy]propyl]-N-[23-[[1-[2-[[6-[(2Z)-2-[(2E,4E)-5-(1-ethyl-5-sulfo-3H-indolium-2-yl)-2,4-pentadien-1-ylidene]-2,3-dihydro-5-sulfo-1H-indol-1-yl]-1-oxohexyl] amino]ethyl]-2,5-dioxo-3-pyrrolidinyl]thio]-1,5,21-trioxo-3,10,13,16-tetraoxa-6,20-diazatricos-1-yl]-L-cysteinylglycyl-N-(19-amino-15,19-dioxo-4,7,10,17-tetraoxa-14-azanonadec-1-yl)-, inner salt, ion( 1-) [ACD/Index Name]
S-[(2R)-2,3-Bis(palmitoyloxy)propyl]-N-{23-[(1-{2-[(6-{(2Z)-2-[(2E,4E)-5-(1-ethyl-5-sulfonato-3H-indolium-2-yl)-2,4-pentadien-1-yliden]-5-sulfonato-2,3-dihydro-1H-indol-1-yl}hexanoyl)amino]ethyl}-2,5- dioxo-3-pyrrolidinyl)sulfanyl]-5,21-dioxo-3,10,13,16-tetraoxa-6,20-diazatricosan-1-oyl}-L-cysteinylglycyl-N-(19-amino-15,19-dioxo-4,7,10,17-tetraoxa-14-azanonadec-1-yl)-D-serinamid [German] [ACD/IUPAC Name]
S-[(2R)-2,3-Bis(palmitoyloxy)propyl]-N-{23-[(1-{2-[(6-{(2Z)-2-[(2E,4E)-5-(1-ethyl-5-sulfonato-3H-indolium-2-yl)-2,4-pentadien-1-ylidene]-5-sulfonato-2,3-dihydro-1H-indol-1-yl}hexanoyl)amino]ethyl}-2,5 -dioxo-3-pyrrolidinyl)sulfanyl]-5,21-dioxo-3,10,13,16-tetraoxa-6,20-diazatricosan-1-oyl}-L-cysteinylglycyl-N-(19-amino-15,19-dioxo-4,7,10,17-tetraoxa-14-azanonadec-1-yl)-D-serinamide [ACD/IUPAC Name]
S-[(2R)-2,3-Bis(palmitoyloxy)propyl]-N-{23-[(1-{2-[(6-{(2Z)-2-[(2E,4E)-5-(1-éthyl-5-sulfonato-3H-indolium-2-yl)-2,4-pentadién-1-ylidène]-5-sulfonato-2,3-dihydro-1H-indol-1-yl}hexanoyl)amino]éthyl}-2,5 -dioxo-3-pyrrolidinyl)sulfanyl]-5,21-dioxo-3,10,13,16-tetraoxa-6,20-diazatricosan-1-oyl}-L-cystéinylglycyl-N-(19-amino-15,19-dioxo-4,7,10,17-tétraoxa-14-azanonadéc-1-yl)-D-sérinamide [French] [ACD/IUPAC Name]
compound 13 [PMID: 23098072]

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: 42
#H bond donors: 13
#Freely Rotating Bonds: 99
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 648 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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