ChemSpider 2D Image | Methyl (1R,2R,4S)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-4-O-(2,6-dideoxyhexopyranosyl)-3-(methylamino)hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydro-1-tetracenecarboxylate | C35H43NO14

Methyl (1R,2R,4S)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-4-O-(2,6-dideoxyhexopyranosyl)-3-(methylamino)hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydro-1-tetracenecarboxylate

  • Molecular FormulaC35H43NO14
  • Average mass701.714 Da
  • Monoisotopic mass701.268372 Da
  • ChemSpider ID10470329

  • defined stereocentres - 3 of 11 defined stereocentres

More details:

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

(1R,2R,4S)-2-Éthyl-2,5,7,10-tétrahydroxy-6,11-dioxo-4-{[2,3,6-tridésoxy-4-O-(2,6-didésoxyhexopyranosyl)-3-(méthylamino)hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydro-1-tétracènecarboxylate de méthyle [French] [ACD/IUPAC Name]
1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10-tetrahydroxy-6,11-dioxo-4-[[2,3,6-trideoxy-4-O-(2,6-dideoxyhexopyranosyl)-3-(methylamino)hexopyranosyl]oxy]-, methyl ester, (1R,2R ,4S)- [ACD/Index Name]
Methyl (1R,2R,4S)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-4-O-(2,6-dideoxyhexopyranosyl)-3-(methylamino)hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydro-1-tetracenecarboxylate [ACD/IUPAC Name]
Methyl-(1R,2R,4S)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-4-{[2,3,6-tridesoxy-4-O-(2,6-didesoxyhexopyranosyl)-3-(methylamino)hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydro-1-tetracencarboxylat [German] [ACD/IUPAC Name]
shaunardimycin

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

Density: 1.5±0.1 g/cm3
Boiling Point: 846.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.8±3.0 kJ/mol
Flash Point: 465.4±34.3 °C
Index of Refraction: 1.664
Molar Refractivity: 171.5±0.4 cm3
#H bond acceptors: 15
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.16
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 1.32
ACD/KOC (pH 7.4): 7.60
Polar Surface Area: 231 Å2
Polarizability: 68.0±0.5 10-24cm3
Surface Tension: 82.3±5.0 dyne/cm
Molar Volume: 462.1±5.0 cm3

Click to predict properties on the Chemicalize site


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