ChemSpider 2D Image | (1R)-1,5-Anhydro-2,6-dideoxy-3-O-{(2S,5S,6S)-5-[(2,6-dideoxy-beta-D-arabino-hexopyranosyl)oxy]-6-methyltetrahydro-2H-pyran-2-yl}-1-(1,6,10-trihydroxy-8-methyl-5,12-dioxo-5,12-dihydro-2-tetracenyl)-D-a rabino-hexitol | C37H42O13

(1R)-1,5-Anhydro-2,6-dideoxy-3-O-{(2S,5S,6S)-5-[(2,6-dideoxy-β-D-arabino-hexopyranosyl)oxy]-6-methyltetrahydro-2H-pyran-2-yl}-1-(1,6,10-trihydroxy-8-methyl-5,12-dioxo-5,12-dihydro-2-tetracenyl)-D-a rabino-hexitol

  • Molecular FormulaC37H42O13
  • Average mass694.722 Da
  • Monoisotopic mass694.262512 Da
  • ChemSpider ID24709859

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R)-1,5-Anhydro-2,6-dideoxy-3-O-{(2S,5S,6S)-5-[(2,6-dideoxy-β-D-arabino-hexopyranosyl)oxy]-6-methyltetrahydro-2H-pyran-2-yl}-1-(1,6,10-trihydroxy-8-methyl-5,12-dioxo-5,12-dihydro-2-tetracenyl)-D-a rabino-hexitol [ACD/IUPAC Name]
(1R)-1,5-Anhydro-2,6-didesoxy-3-O-{(2S,5S,6S)-5-[(2,6-didesoxy-β-D-arabino-hexopyranosyl)oxy]-6-methyltetrahydro-2H-pyran-2-yl}-1-(1,6,10-trihydroxy-8-methyl-5,12-dioxo-5,12-dihydro-2-tetracenyl)-D -arabino-hexitol [German] [ACD/IUPAC Name]
(1R)-1,5-Anhydro-2,6-didésoxy-3-O-{(2S,5S,6S)-5-[(2,6-didésoxy-β-D-arabino-hexopyranosyl)oxy]-6-méthyltétrahydro-2H-pyran-2-yl}-1-(1,6,10-trihydroxy-8-méthyl-5,12-dioxo-5,12-dihydro-2-tétracényl)-D -arabino-hexitol [French] [ACD/IUPAC Name]
D-arabino-Hexitol, 1,5-anhydro-2,6-dideoxy-3-O-[(2S,5S,6S)-5-[(2,6-dideoxy-β-D-arabino-hexopyranosyl)oxy]tetrahydro-6-methyl-2H-pyran-2-yl]-1-C-(5,12-dihydro-1,6,10-trihydroxy-8-methyl-5,12-dioxo-2 -naphthacenyl)-, (1R)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 884.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.7±3.0 kJ/mol
Flash Point: 276.3±27.8 °C
Index of Refraction: 1.693
Molar Refractivity: 176.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 472.92
ACD/KOC (pH 5.5): 2579.04
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 9.87
ACD/KOC (pH 7.4): 53.84
Polar Surface Area: 202 Å2
Polarizability: 69.8±0.5 10-24cm3
Surface Tension: 83.2±5.0 dyne/cm
Molar Volume: 458.6±5.0 cm3

Click to predict properties on the Chemicalize site


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