ChemSpider 2D Image | N-{(3S,7R,10Z,13R,17S,22aS)-13-(3-Amino-3-oxopropyl)-7-{(2S)-2-hydroxy-3-[(2-hydroxyethyl)amino]-3-oxopropyl}-10-(1H-indol-3-ylmethylene)-3-[2-(methylsulfanyl)ethyl]-1,4,5,8,11,14,18-heptaoxodocosahyd ropyrrolo[1,2-n][1,4,7,10,14,17]hexaazacycloicosin-17-yl}benzamide | C44H54N10O12S

N-{(3S,7R,10Z,13R,17S,22aS)-13-(3-Amino-3-oxopropyl)-7-{(2S)-2-hydroxy-3-[(2-hydroxyethyl)amino]-3-oxopropyl}-10-(1H-indol-3-ylmethylene)-3-[2-(methylsulfanyl)ethyl]-1,4,5,8,11,14,18-heptaoxodocosahyd ropyrrolo[1,2-n][1,4,7,10,14,17]hexaazacycloicosin-17-yl}benzamide

  • Molecular FormulaC44H54N10O12S
  • Average mass947.024 Da
  • Monoisotopic mass946.364319 Da
  • ChemSpider ID78437172

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

N-{(3S,7R,10Z,13R,17S,22aS)-13-(3-Amino-3-oxopropyl)-7-{(2S)-2-hydroxy-3-[(2-hydroxyethyl)amino]-3-oxopropyl}-10-(1H-indol-3-ylmethylen)-3-[2-(methylsulfanyl)ethyl]-1,4,5,8,11,14,18-heptaoxodocosahydr opyrrolo[1,2-n][1,4,7,10,14,17]hexaazacycloicosin-17-yl}benzamid [German] [ACD/IUPAC Name]
N-{(3S,7R,10Z,13R,17S,22aS)-13-(3-Amino-3-oxopropyl)-7-{(2S)-2-hydroxy-3-[(2-hydroxyethyl)amino]-3-oxopropyl}-10-(1H-indol-3-ylmethylene)-3-[2-(methylsulfanyl)ethyl]-1,4,5,8,11,14,18-heptaoxodocosahyd ropyrrolo[1,2-n][1,4,7,10,14,17]hexaazacycloicosin-17-yl}benzamide [ACD/IUPAC Name]
N-{(3S,7R,10Z,13R,17S,22aS)-13-(3-Amino-3-oxopropyl)-7-{(2S)-2-hydroxy-3-[(2-hydroxyéthyl)amino]-3-oxopropyl}-10-(1H-indol-3-ylméthylène)-3-[2-(méthylsulfanyl)éthyl]-1,4,5,8,11,14,18-heptaoxodocosahyd ropyrrolo[1,2-n][1,4,7,10,14,17]hexaazacycloicosin-17-yl}benzamide [French] [ACD/IUPAC Name]
Pyrrolo[1,2-n][1,4,7,10,14,17]hexaazacycloeicosine-7,13-dipropanamide, 17-(benzoylamino)docosahydro-α7-hydroxy-N7-(2-hydroxyethyl)-10-(1H-indol-3-ylmethylene)-3-[2-(methylthio)ethyl]-1,4,5,8,1 1,14,18-heptaoxo-, (α7S,3S,7R,10Z,13R,17S,22aS)- [ACD/Index Name]
jahnellamide A

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: 1.679
Molar Refractivity: 242.7±0.4 cm3
#H bond acceptors: 22
#H bond donors: 12
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: -5.55
ACD/LogD (pH 5.5): -3.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 366 Å2
Polarizability: 96.2±0.5 10-24cm3
Surface Tension: 84.6±5.0 dyne/cm
Molar Volume: 643.2±5.0 cm3

Click to predict properties on the Chemicalize site


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