ChemSpider 2D Image | cycloaspeptide A | C36H43N5O6

cycloaspeptide A

  • Molecular FormulaC36H43N5O6
  • Average mass641.756 Da
  • Monoisotopic mass641.321350 Da
  • ChemSpider ID9471654

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,6S,9S,12S)-9-Benzyl-3-(4-hydroxybenzyl)-6-isobutyl-4,10,12-trimethyl-3,4,6,7,9,10,12,13-octahydro-1,4,7,10,13-benzopentaazacyclohexadecin-2,5,8,11,14(1H)-penton [German] [ACD/IUPAC Name]
(3S,6S,9S,12S)-9-Benzyl-3-(4-hydroxybenzyl)-6-isobutyl-4,10,12-trimethyl-3,4,6,7,9,10,12,13-octahydro-1,4,7,10,13-benzopentaazacyclohexadecine-2,5,8,11,14(1H)-pentone [ACD/IUPAC Name]
(3S,6S,9S,12S)-9-Benzyl-3-(4-hydroxybenzyl)-6-isobutyl-4,10,12-triméthyl-3,4,6,7,9,10,12,13-octahydro-1,4,7,10,13-benzopentaazacyclohexadécine-2,5,8,11,14(1H)-pentone [French] [ACD/IUPAC Name]
1,4,7,10,13-Benzopentaazacyclohexadecine-2,5,8,11,14(1H)-pentone, 3,4,6,7,9,10,12,13-octahydro-3-[(4-hydroxyphenyl)methyl]-4,10,12-trimethyl-6-(2-methylpropyl)-9-(phenylmethyl)-, (3S,6S,9S,12S)- [ACD/Index Name]
109171-13-3 [RN]
691363-62-9 [RN]
cycloaspeptide A
(3S,6S,9S,12S)-9-benzyl-3-(4-hydroxybenzyl)-4,10,12-trimethyl-6-(2-methylpropyl)-3,4,6,7,9,10,12,13-octahydro-1,4,7,10,13-benzopentaazacyclohexadecine-2,5,8,11,14(1H)-pentone
CycloaspeptideA
CYCLOASPEPTIDE-A
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 971.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 146.3±3.0 kJ/mol
    Flash Point: 541.1±34.3 °C
    Index of Refraction: 1.553
    Molar Refractivity: 176.8±0.3 cm3
    #H bond acceptors: 11
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 2
    ACD/LogP: 2.09
    ACD/LogD (pH 5.5): 2.45
    ACD/BCF (pH 5.5): 42.98
    ACD/KOC (pH 5.5): 513.38
    ACD/LogD (pH 7.4): 2.45
    ACD/BCF (pH 7.4): 42.85
    ACD/KOC (pH 7.4): 511.75
    Polar Surface Area: 148 Å2
    Polarizability: 70.1±0.5 10-24cm3
    Surface Tension: 42.4±3.0 dyne/cm
    Molar Volume: 552.3±3.0 cm3

    Click to predict properties on the Chemicalize site


    Advertisement