ChemSpider 2D Image | (2R,3S,6R)-2-Methyl-6-{[(3R,4aR,12bS)-3,4a,8-trihydroxy-3-methyl-1,7,12-trioxo-2,3,4,4a,7,12-hexahydro-12b(1H)-tetraphenyl]oxy}tetrahydro-2H-pyran-3-yl 2,6-dideoxy-alpha-L-lyxo-hexopyranoside | C31H36O12

(2R,3S,6R)-2-Methyl-6-{[(3R,4aR,12bS)-3,4a,8-trihydroxy-3-methyl-1,7,12-trioxo-2,3,4,4a,7,12-hexahydro-12b(1H)-tetraphenyl]oxy}tetrahydro-2H-pyran-3-yl 2,6-dideoxy-α-L-lyxo-hexopyranoside

  • Molecular FormulaC31H36O12
  • Average mass600.610 Da
  • Monoisotopic mass600.220703 Da
  • ChemSpider ID59702090

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2R,3S,6R)-2-Methyl-6-{[(3R,4aR,12bS)-3,4a,8-trihydroxy-3-methyl-1,7,12-trioxo-2,3,4,4a,7,12-hexahydro-12b(1H)-tetraphenyl]oxy}tetrahydro-2H-pyran-3-yl 2,6-dideoxy-α-L-lyxo-hexopyranoside [ACD/IUPAC Name]
(2R,3S,6R)-2-Methyl-6-{[(3R,4aR,12bS)-3,4a,8-trihydroxy-3-methyl-1,7,12-trioxo-2,3,4,4a,7,12-hexahydro-12b(1H)-tetraphenyl]oxy}tetrahydro-2H-pyran-3-yl-2,6-didesoxy-α-L-lyxo-hexopyranosid [German] [ACD/IUPAC Name]
2,6-Didésoxy-α-L-lyxo-hexopyranoside de (2R,3S,6R)-2-méthyl-6-{[(3R,4aR,12bS)-3,4a,8-trihydroxy-3-méthyl-1,7,12-trioxo-2,3,4,4a,7,12-hexahydro-12b(1H)-tétraphényl]oxy}tétrahydro-2H-pyran-3-yle [French] [ACD/IUPAC Name]
Benz[a]anthracene-1,7,12(2H)-trione, 12b-[[(2R,5S,6R)-5-[(2,6-dideoxy-α-L-lyxo-hexopyranosyl)oxy]tetrahydro-6-methyl-2H-pyran-2-yl]oxy]-3,4,4a,12b-tetrahydro-3,4a,8-trihydroxy-3-methyl-, (3R,4aR,1 2bS)- [ACD/Index Name]
E'Langkocycline A1'

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

Density: 1.5±0.1 g/cm3
Boiling Point: 870.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.5±3.0 kJ/mol
Flash Point: 283.5±27.8 °C
Index of Refraction: 1.665
Molar Refractivity: 146.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 45.26
ACD/KOC (pH 5.5): 517.34
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 5.15
ACD/KOC (pH 7.4): 58.83
Polar Surface Area: 189 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 79.6±5.0 dyne/cm
Molar Volume: 394.6±5.0 cm3

Click to predict properties on the Chemicalize site


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