ChemSpider 2D Image | N~2~-{3-[(3S,11E)-14,16-Dihydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-15-yl]-3-(3,4,5-trimethoxyphenyl)propanoyl}-L-isoleucinamide | C36H48N2O10

N2-{3-[(3S,11E)-14,16-Dihydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-15-yl]-3-(3,4,5-trimethoxyphenyl)propanoyl}-L-isoleucinamide

  • Molecular FormulaC36H48N2O10
  • Average mass668.774 Da
  • Monoisotopic mass668.330872 Da
  • ChemSpider ID79723859

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 4 defined stereocentres

More details:

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

1H-2-Benzoxacyclotetradecin-15-propanamide, N-[(1S,2S)-1-(aminocarbonyl)-2-methylbutyl]-3,4,5,6,7,8,9,10-octahydro-14,16-dihydroxy-3-methyl-1,7-dioxo-β-(3,4,5-trimethoxyphenyl)-, (3S,11E)- [ACD/Index Name]
N2-{3-[(3S,11E)-14,16-Dihydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-15-yl]-3-(3,4,5-trimethoxyphenyl)propanoyl}-L-isoleucinamid [German] [ACD/IUPAC Name]
N2-{3-[(3S,11E)-14,16-Dihydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-15-yl]-3-(3,4,5-trimethoxyphenyl)propanoyl}-L-isoleucinamide [ACD/IUPAC Name]
N2-{3-[(3S,11E)-14,16-Dihydroxy-3-méthyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotétradécin-15-yl]-3-(3,4,5-triméthoxyphényl)propanoyl}-L-isoleucinamide [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 950.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 143.1±3.0 kJ/mol
Flash Point: 528.6±34.3 °C
Index of Refraction: 1.547
Molar Refractivity: 178.8±0.3 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 554.60
ACD/KOC (pH 5.5): 3180.80
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 177.72
ACD/KOC (pH 7.4): 1019.28
Polar Surface Area: 184 Å2
Polarizability: 70.9±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 564.0±3.0 cm3

Click to predict properties on the Chemicalize site


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