ChemSpider 2D Image | (2E,4E,6E)-7-(6-Acetoxy-3-{[(1-carboxyvinyl)oxy]carbonyl}-8-hydroxy-4a,7-dimethyl-4-oxo-1,2,3,4,4a,4b,5,6,7,8,8a,10a-dodecahydro-2-phenanthrenyl)-2,4,6-heptatrienoic acid | C29H34O10

(2E,4E,6E)-7-(6-Acetoxy-3-{[(1-carboxyvinyl)oxy]carbonyl}-8-hydroxy-4a,7-dimethyl-4-oxo-1,2,3,4,4a,4b,5,6,7,8,8a,10a-dodecahydro-2-phenanthrenyl)-2,4,6-heptatrienoic acid

  • Molecular FormulaC29H34O10
  • Average mass542.574 Da
  • Monoisotopic mass542.215210 Da
  • ChemSpider ID24610888

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2E,4E,6E)-7-(6-Acetoxy-3-{[(1-carboxyvinyl)oxy]carbonyl}-8-hydroxy-4a,7-dimethyl-4-oxo-1,2,3,4,4a,4b,5,6,7,8,8a,10a-dodecahydro-2-phenanthrenyl)-2,4,6-heptatrienoic acid [ACD/IUPAC Name]
(2E,4E,6E)-7-(6-Acetoxy-3-{[(1-carboxyvinyl)oxy]carbonyl}-8-hydroxy-4a,7-dimethyl-4-oxo-1,2,3,4,4a,4b,5,6,7,8,8a,10a-dodecahydro-2-phenanthrenyl)-2,4,6-heptatriensäure [German] [ACD/IUPAC Name]
3-Phenanthrenecarboxylic acid, 6-(acetyloxy)-2-[(1E,3E,5E)-6-carboxy-1,3,5-hexatrien-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,10a-dodecahydro-8-hydroxy-4a,7-dimethyl-4-oxo-, 3-(1-carboxyethenyl) ester [ACD/Index Name]
Acide (2E,4E,6E)-7-(6-acétoxy-3-{[(1-carboxyvinyl)oxy]carbonyl}-8-hydroxy-4a,7-diméthyl-4-oxo-1,2,3,4,4a,4b,5,6,7,8,8a,10a-dodécahydro-2-phénanthrényl)-2,4,6-heptatriénoïque [French] [ACD/IUPAC Name]
lucensimycin C

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

Density: 1.3±0.1 g/cm3
Boiling Point: 762.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 126.7±6.0 kJ/mol
Flash Point: 248.5±26.4 °C
Index of Refraction: 1.590
Molar Refractivity: 137.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 2.76
ACD/LogD (pH 5.5): -1.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 165 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 60.1±5.0 dyne/cm
Molar Volume: 408.3±5.0 cm3

Click to predict properties on the Chemicalize site


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