ChemSpider 2D Image | N-{1-[(3S,7S,13S)-19-Methoxy-8,14-dioxo-2-oxa-6,9,15-triazatetracyclo[16.3.1.0~3,7~.0~9,13~]docosa-1(22),16,18,20-tetraen-6-yl]-4-methyl-1-oxo-2-pentanyl}-N~2~,N~2~-dimethyl-D-isoleucinamide | C33H49N5O6

N-{1-[(3S,7S,13S)-19-Methoxy-8,14-dioxo-2-oxa-6,9,15-triazatetracyclo[16.3.1.03,7.09,13]docosa-1(22),16,18,20-tetraen-6-yl]-4-methyl-1-oxo-2-pentanyl}-N2,N2-dimethyl-D-isoleucinamide

  • Molecular FormulaC33H49N5O6
  • Average mass611.772 Da
  • Monoisotopic mass611.368286 Da
  • ChemSpider ID9597012
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 6 defined stereocentres


More details:






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

N-{1-[(3S,7S,13S)-19-Methoxy-8,14-dioxo-2-oxa-6,9,15-triazatetracyclo[16.3.1.03,7.09,13]docosa-1(22),16,18,20-tetraen-6-yl]-4-methyl-1-oxo-2-pentanyl}-N2,N2-dimethyl-D-isoleucinamid [German] [ACD/IUPAC Name]
N-{1-[(3S,7S,13S)-19-Methoxy-8,14-dioxo-2-oxa-6,9,15-triazatetracyclo[16.3.1.03,7.09,13]docosa-1(22),16,18,20-tetraen-6-yl]-4-methyl-1-oxo-2-pentanyl}-N2,N2-dimethyl-D-isoleucinamide [ACD/IUPAC Name]
N-{1-[(3S,7S,13S)-19-Méthoxy-8,14-dioxo-2-oxa-6,9,15-triazatétracyclo[16.3.1.03,7.09,13]docosa-1(22),16,18,20-tétraén-6-yl]-4-méthyl-1-oxo-2-pentanyl}-N2,N2-diméthyl-D-isoleucinamide [French] [ACD/IUPAC Name]
Pentanamide, N-[1-[[(3aS,13aS,18aS)-3,3a,12,13,13a,14,15,16,18,18a-decahydro-8-methoxy-13,18-dioxo-9,5-metheno-5H-dipyrrolo[3,2-b:1',2'-e][1,5,8]oxadiazacyclopentadecin-1(2H)-yl]carbonyl]-3-methylbuty l]-2-(dimethylamino)-3-methyl-, (2R)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 846.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 123.1±3.0 kJ/mol
Flash Point: 466.0±34.3 °C
Index of Refraction: 1.585
Molar Refractivity: 168.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 3.96
ACD/KOC (pH 5.5): 30.92
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 118.83
ACD/KOC (pH 7.4): 926.91
Polar Surface Area: 121 Å2
Polarizability: 66.7±0.5 10-24cm3
Surface Tension: 54.3±5.0 dyne/cm
Molar Volume: 502.4±5.0 cm3

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