ChemSpider 2D Image | (1R)-1,5-Anhydro-2,6-dideoxy-4-O-[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-1-[(3R,4aR,12bS)-4a,8,12b-trihydroxy-3-methyl-3-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-5,6-dihydro-2H -pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydro-9-tetraphenyl]-D-arabino-hexitol | C43H52O16

(1R)-1,5-Anhydro-2,6-dideoxy-4-O-[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-1-[(3R,4aR,12bS)-4a,8,12b-trihydroxy-3-methyl-3-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-5,6-dihydro-2H -pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydro-9-tetraphenyl]-D-arabino-hexitol

  • Molecular FormulaC43H52O16
  • Average mass824.863 Da
  • Monoisotopic mass824.325562 Da
  • ChemSpider ID28516039

  • defined stereocentres - 15 of 15 defined stereocentres

More details:

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

(1R)-1,5-Anhydro-2,6-dideoxy-4-O-[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-1-[(3R,4aR,12bS)-4a,8,12b-trihydroxy-3-methyl-3-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-5,6-dihydro-2H -pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydro-9-tetraphenyl]-D-arabino-hexitol [ACD/IUPAC Name]
(1R)-1,5-Anhydro-2,6-didesoxy-4-O-[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-1-[(3R,4aR,12bS)-4a,8,12b-trihydroxy-3-methyl-3-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-5,6-dihydro-2 H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydro-9-tetraphenyl]-D-arabino-hexitol [German] [ACD/IUPAC Name]
(1R)-1,5-Anhydro-2,6-didésoxy-4-O-[(2S,5S,6S)-5-hydroxy-6-méthyltétrahydro-2H-pyran-2-yl]-1-[(3R,4aR,12bS)-4a,8,12b-trihydroxy-3-méthyl-3-{[(2S,5S,6S)-6-méthyl-5-{[(2R,6S)-6-méthyl-5-oxo-5,6-dihydro-2 H-pyran-2-yl]oxy}tétrahydro-2H-pyran-2-yl]oxy}-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydro-9-tétraphényl]-D-arabino-hexitol [French] [ACD/IUPAC Name]
D-arabino-Hexitol, 1,5-anhydro-2,6-dideoxy-1-C-[(3R,4aR,12bS)-3-[[(2S,5S,6S)-5-[[(2R,6S)-5,6-dihydro-6-methyl-5-oxo-2H-pyran-2-yl]oxy]tetrahydro-6-methyl-2H-pyran-2-yl]oxy]-1,2,3,4,4a,7,12,12b-octahyd ro-4a,8,12b-trihydroxy-3-methyl-1,7,12-trioxobenz[a]anthracen-9-yl]-4-O-[(2S,5S,6S)-tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]-, (1R)- [ACD/Index Name]
E'Saquayamycin K'
Saquayamycin K

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

Density: 1.5±0.1 g/cm3
Boiling Point: 994.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 151.9±3.0 kJ/mol
Flash Point: 298.3±27.8 °C
Index of Refraction: 1.647
Molar Refractivity: 203.1±0.4 cm3
#H bond acceptors: 16
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 26.40
ACD/KOC (pH 5.5): 336.31
ACD/LogD (pH 7.4): 0.92
ACD/BCF (pH 7.4): 1.37
ACD/KOC (pH 7.4): 17.42
Polar Surface Area: 234 Å2
Polarizability: 80.5±0.5 10-24cm3
Surface Tension: 74.4±5.0 dyne/cm
Molar Volume: 559.3±5.0 cm3

Click to predict properties on the Chemicalize site


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