ChemSpider 2D Image | A-54556A | C38H50N6O8

A-54556A

  • Molecular FormulaC38H50N6O8
  • Average mass718.839 Da
  • Monoisotopic mass718.369019 Da
  • ChemSpider ID34450901

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

95398-45-1 [RN]
A-54556A
Benzenepropanamide, N-[(2R,6S,9S,11aS,17S,20aS)-hexadecahydro-2,6,9,10-tetramethyl-5,8,11,16,20-pentaoxo-1H,5H,16H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13]oxatetraazacyclohexadecin-17-yl]-α-[[(2E,4E, 6E)-1-oxo-2,4,6-octatrien-1-yl]amino]-, (αS)- [ACD/Index Name]
Nα-[(2E,4E,6E)-2,4,6-Octatrienoyl]-N-[(2R,6S,9S,11aS,17S,20aS)-2,6,9,10-tetramethyl-5,8,11,16,20-pentaoxohexadecahydro-1H,5H,16H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13]oxatetraazacyclohexadecin-17-y l]-L-phenylalaninamid [German] [ACD/IUPAC Name]
Nα-[(2E,4E,6E)-2,4,6-Octatrienoyl]-N-[(2R,6S,9S,11aS,17S,20aS)-2,6,9,10-tetramethyl-5,8,11,16,20-pentaoxohexadecahydro-1H,5H,16H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13]oxatetraazacyclohexadecin-17-y l]-L-phenylalaninamide [ACD/IUPAC Name]
Nα-[(2E,4E,6E)-2,4,6-Octatrienoyl]-N-[(2R,6S,9S,11aS,17S,20aS)-2,6,9,10-tétraméthyl-5,8,11,16,20-pentaoxohexadécahydro-1H,5H,16H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13]oxatétraazacyclohexadécin-17-y l]-L-phénylalaninamide [French] [ACD/IUPAC Name]
(2E,4E,6E)-N-[(2S)-1-Oxo-3-phenyl-1-[[(3S,7S,9R,13S,16S,19S)-9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]octa-2,4,6-trienamide
(4R)-(6?2)-lactone N-[(2E,4E,6E)-1-oxo-2,4,6-octatrien-1-yl]-L-phenylalanyl-L-seryl-L-prolyl-N-methyl-L-alanyl-L-alanyl-4-methyl-L-proline
A 54556A
A54556A
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 1086.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 159.9±3.0 kJ/mol
    Flash Point: 611.1±34.3 °C
    Index of Refraction: 1.605
    Molar Refractivity: 193.5±0.4 cm3
    #H bond acceptors: 14
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 2
    ACD/LogP: -1.26
    ACD/LogD (pH 5.5): 0.16
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 29.11
    ACD/LogD (pH 7.4): 0.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 29.11
    Polar Surface Area: 175 Å2
    Polarizability: 76.7±0.5 10-24cm3
    Surface Tension: 60.5±5.0 dyne/cm
    Molar Volume: 561.6±5.0 cm3

    Click to predict properties on the Chemicalize site


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