ChemSpider 2D Image | 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]-N-{2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl]ethyl}-3-( 3,4,5-trimethoxyphenyl)propanamide | C43H51N3O11

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]-N-{2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl}-3-( 3,4,5-trimethoxyphenyl)propanamide

  • Molecular FormulaC43H51N3O11
  • Average mass785.878 Da
  • Monoisotopic mass785.352356 Da
  • ChemSpider ID80562921

  • 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, 3,4,5,6,7,8,9,10-octahydro-14,16-dihydroxy-3-methyl-1,7-dioxo-N-[2-oxo-2-[(1S,5R)-1,5,6,8-tetrahydro-8-oxo-1,5-methano-2H-pyrido[1,2-a][1,5]diazocin-3(4H)-y ;l]ethyl]-β-(3,4,5-trimethoxyphenyl)-, (3S,11E)- [ACD/Index Name]
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]-N-{2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl}-3-( 3,4,5-trimethoxyphenyl)propanamid [German] [ACD/IUPAC Name]
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]-N-{2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl}-3-( 3,4,5-trimethoxyphenyl)propanamide [ACD/IUPAC Name]
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]-N-{2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridéca-2,4-dién-11-yl]éthyl}-3-( 3,4,5-triméthoxyphényl)propanamide [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1099.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 167.1±3.0 kJ/mol
Flash Point: 618.7±34.3 °C
Index of Refraction: 1.641
Molar Refractivity: 208.3±0.4 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 230.98
ACD/KOC (pH 5.5): 1699.20
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 74.12
ACD/KOC (pH 7.4): 545.30
Polar Surface Area: 181 Å2
Polarizability: 82.6±0.5 10-24cm3
Surface Tension: 68.9±5.0 dyne/cm
Molar Volume: 577.0±5.0 cm3

Click to predict properties on the Chemicalize site


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