ChemSpider 2D Image | (2S,4S,5S)-2,4-Dimethyl-5-[(1E,3E,5E)-7-{[(2R,3S,6R)-2-methyl-6-(2,3,5,8-tetrahydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,7,12-hexahydro-9-tetraphenyl)tetrahydro-2H-pyran-3-yl]oxy}-7-oxo-1,3,5-heptatrien-1 -yl]-1,3-dioxolane-2-carboxylic acid | C38H38O14

(2S,4S,5S)-2,4-Dimethyl-5-[(1E,3E,5E)-7-{[(2R,3S,6R)-2-methyl-6-(2,3,5,8-tetrahydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,7,12-hexahydro-9-tetraphenyl)tetrahydro-2H-pyran-3-yl]oxy}-7-oxo-1,3,5-heptatrien-1 -yl]-1,3-dioxolane-2-carboxylic acid

  • Molecular FormulaC38H38O14
  • Average mass718.700 Da
  • Monoisotopic mass718.226135 Da
  • ChemSpider ID29215266

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 8 defined stereocentres

More details:

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

(2S,4S,5S)-2,4-Dimethyl-5-[(1E,3E,5E)-7-{[(2R,3S,6R)-2-methyl-6-(2,3,5,8-tetrahydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,7,12-hexahydro-9-tetraphenyl)tetrahydro-2H-pyran-3-yl]oxy}-7-oxo-1,3,5-heptatrien-1 -yl]-1,3-dioxolan-2-carbonsäure [German] [ACD/IUPAC Name]
(2S,4S,5S)-2,4-Dimethyl-5-[(1E,3E,5E)-7-{[(2R,3S,6R)-2-methyl-6-(2,3,5,8-tetrahydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,7,12-hexahydro-9-tetraphenyl)tetrahydro-2H-pyran-3-yl]oxy}-7-oxo-1,3,5-heptatrien-1 -yl]-1,3-dioxolane-2-carboxylic acid [ACD/IUPAC Name]
1,3-Dioxolane-2-carboxylic acid, 4-[(1E,3E,5E)-7-[[(2R,3S,6R)-6-(1,2,3,4,7,12-hexahydro-2,3,5,8-tetrahydroxy-3-methyl-1,7,12-trioxobenz[a]anthracen-9-yl)tetrahydro-2-methyl-2H-pyran-3-yl]oxy]-7-oxo-1, 3,5-heptatrien-1-yl]-2,5-dimethyl-, (2S,4S,5S)- [ACD/Index Name]
Acide (2S,4S,5S)-2,4-diméthyl-5-[(1E,3E,5E)-7-{[(2R,3S,6R)-2-méthyl-6-(2,3,5,8-tétrahydroxy-3-méthyl-1,7,12-trioxo-1,2,3,4,7,12-hexahydro-9-tétraphényl)tétrahydro-2H-pyran-3-yl]oxy}-7-oxo-1,3,5-heptat rién-1-yl]-1,3-dioxolane-2-carboxylique [French] [ACD/IUPAC Name]
1429166-72-2 [RN]
fradimycin B

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

Density: 1.5±0.1 g/cm3
Boiling Point: 915.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.5±3.0 kJ/mol
Flash Point: 284.5±27.8 °C
Index of Refraction: 1.682
Molar Refractivity: 178.5±0.4 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 4
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.91
ACD/LogD (pH 7.4): -0.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 223 Å2
Polarizability: 70.8±0.5 10-24cm3
Surface Tension: 83.6±5.0 dyne/cm
Molar Volume: 471.1±5.0 cm3

Click to predict properties on the Chemicalize site


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