ChemSpider 2D Image | Methyl (5S,6S)-5-{[6-deoxy-3-O-(beta-D-xylopyranosyl)-beta-D-galactopyranosyl]oxy}-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6,8,13-tetrahydrobenzo[a]tetracene-2-carboxylate | C37H38O18

Methyl (5S,6S)-5-{[6-deoxy-3-O-(β-D-xylopyranosyl)-β-D-galactopyranosyl]oxy}-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6,8,13-tetrahydrobenzo[a]tetracene-2-carboxylate

  • Molecular FormulaC37H38O18
  • Average mass770.687 Da
  • Monoisotopic mass770.205811 Da
  • ChemSpider ID8570843

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(5S,6S)-5-{[6-Désoxy-3-O-(β-D-xylopyranosyl)-β-D-galactopyranosyl]oxy}-1,6,9,14-tétrahydroxy-11-méthoxy-3-méthyl-8,13-dioxo-5,6,8,13-tétrahydrobenzo[a]tétracène-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Benzo[a]naphthacene-2-carboxylic acid, 5-[(6-deoxy-3-O-β-D-xylopyranosyl-β-D-galactopyranosyl)oxy]-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-, methyl ester, (5S,6S )- [ACD/Index Name]
Methyl (5S,6S)-5-{[6-deoxy-3-O-(β-D-xylopyranosyl)-β-D-galactopyranosyl]oxy}-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6,8,13-tetrahydrobenzo[a]tetracene-2-carboxylate [ACD/IUPAC Name]
Methyl-(5S,6S)-5-{[6-desoxy-3-O-(β-D-xylopyranosyl)-β-D-galactopyranosyl]oxy}-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6,8,13-tetrahydrobenzo[a]tetracen-2-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 1057.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 162.1±3.0 kJ/mol
Flash Point: 329.7±27.8 °C
Index of Refraction: 1.746
Molar Refractivity: 180.3±0.4 cm3
#H bond acceptors: 18
#H bond donors: 9
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 4
ACD/LogP: 6.48
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 111.08
ACD/KOC (pH 5.5): 539.53
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 289 Å2
Polarizability: 71.5±0.5 10-24cm3
Surface Tension: 111.4±5.0 dyne/cm
Molar Volume: 444.2±5.0 cm3

Click to predict properties on the Chemicalize site


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