ChemSpider 2D Image | N~3~-{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-(4-methoxyphenyl)propanoyl}-N-(2-methoxyphenyl)-beta-alaninamide | C38H44N2O9

N3-{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-(4-methoxyphenyl)propanoyl}-N-(2-methoxyphenyl)-β-alaninamide

  • Molecular FormulaC38H44N2O9
  • Average mass672.764 Da
  • Monoisotopic mass672.304688 Da
  • ChemSpider ID71292634

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 2 defined stereocentres

More details:

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

1H-2-Benzoxacyclotetradecin-15-propanamide, 3,4,5,6,7,8,9,10-octahydro-14,16-dihydroxy-β-(4-methoxyphenyl)-N-[3-[(2-methoxyphenyl)amino]-3-oxopropyl]-3-methyl-1,7-dioxo-, (3S,11E)- [ACD/Index Name]
N3-{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-(4-methoxyphenyl)propanoyl}-N-(2-methoxyphenyl)-β-alaninamid [German] [ACD/IUPAC Name]
N3-{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-(4-methoxyphenyl)propanoyl}-N-(2-methoxyphenyl)-β-alaninamide [ACD/IUPAC Name]
N3-{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-(4-méthoxyphényl)propanoyl}-N-(2-méthoxyphényl)-β-alaninamide [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: 984.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 148.5±3.0 kJ/mol
Flash Point: 549.5±34.3 °C
Index of Refraction: 1.584
Molar Refractivity: 183.9±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 5.06
ACD/BCF (pH 5.5): 4125.37
ACD/KOC (pH 5.5): 13397.56
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1561.43
ACD/KOC (pH 7.4): 5070.90
Polar Surface Area: 160 Å2
Polarizability: 72.9±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 549.9±3.0 cm3

Click to predict properties on the Chemicalize site


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