ChemSpider 2D Image | (1S,2S,4R,8R,9S,10Z,12R)-11-{[(2-O-Acetyl-beta-D-arabinopyranosyl)oxy]methyl}-8-isopropyl-12-methoxy-1,5-dimethyl-15-oxatricyclo[10.2.1.0~4,9~]pentadeca-5,10,13-trien-2-yl (2Z)-3-(1-methyl-1H-imidazol -4-yl)acrylate | C35H48N2O10

(1S,2S,4R,8R,9S,10Z,12R)-11-{[(2-O-Acetyl-β-D-arabinopyranosyl)oxy]methyl}-8-isopropyl-12-methoxy-1,5-dimethyl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl (2Z)-3-(1-methyl-1H-imidazol -4-yl)acrylate

  • Molecular FormulaC35H48N2O10
  • Average mass656.763 Da
  • Monoisotopic mass656.330872 Da
  • ChemSpider ID23339513

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,2S,4R,8R,9S,10Z,12R)-11-{[(2-O-Acetyl-β-D-arabinopyranosyl)oxy]methyl}-8-isopropyl-12-methoxy-1,5-dimethyl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl (2Z)-3-(1-methyl-1H-imidazol -4-yl)acrylate [ACD/IUPAC Name]
(1S,2S,4R,8R,9S,10Z,12R)-11-{[(2-O-Acetyl-β-D-arabinopyranosyl)oxy]methyl}-8-isopropyl-12-methoxy-1,5-dimethyl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl-(2Z)-3-(1-methyl-1H-imidazol -4-yl)acrylat [German] [ACD/IUPAC Name]
(2Z)-3-(1-Méthyl-1H-imidazol-4-yl)acrylate de (1S,2S,4R,8R,9S,10Z,12R)-11-{[(2-O-acétyl-β-D-arabinopyranosyl)oxy]méthyl}-8-isopropyl-12-méthoxy-1,5-diméthyl-15-oxatricyclo[10.2.1.04,9]pentadéca-5 ,10,13-trién-2-yle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-(1-methyl-1H-imidazol-4-yl)-, (1R,4aR,6S,7S,10R,11Z,12aS)-11-[[(2-O-acetyl-β-D-arabinopyranosyl)oxy]methyl]-1,2,4a,5,6,7,10,12a-octahydro-10-methoxy-4,7-dimethyl-1-(1-methylethy l)-7,10-epoxybenzocyclodecen-6-yl ester, (2Z)- [ACD/Index Name]
(1R,4aR,6S,7S,10R,11Z,12aS)-11-{[(2-O-acetyl-β-D-arabinopyranosyl)oxy]methyl}-10-methoxy-4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,7,10,12a-octahydro-7,10-epoxybenzo[10]annulen-6-yl (2Z)-3-(1-methyl-1H-imidazol-4-yl)prop-2-enoate
(Z)-eleutherobin
2-propenoic acid, 3-(1-methyl-1H-imidazol-4-yl)-, (1R,4aR,6S,7S,10R,11Z,12aS)-11-[[(2-O-acetyl-β-D-arabinopyranosyl)oxy]methyl]-1,2,4a,5,6,7,10,12a-octahydro-10-methoxy-4,7-dimethyl-1-(1-methylethyl)-7,10-epoxybenzocyclodecen-6-yl ester, (2Z)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 774.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.3±3.0 kJ/mol
Flash Point: 422.3±32.9 °C
Index of Refraction: 1.593
Molar Refractivity: 169.6±0.5 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 385.77
ACD/KOC (pH 5.5): 2033.24
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 756.83
ACD/KOC (pH 7.4): 3988.95
Polar Surface Area: 148 Å2
Polarizability: 67.2±0.5 10-24cm3
Surface Tension: 45.6±7.0 dyne/cm
Molar Volume: 500.3±7.0 cm3

Click to predict properties on the Chemicalize site


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