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Search term: aclacinomycin S (Found by approved synonym)

ChemSpider 2D Image | aclacinomycin S | C36H45NO13

aclacinomycin S

  • Molecular FormulaC36H45NO13
  • Average mass699.741 Da
  • Monoisotopic mass699.289063 Da
  • ChemSpider ID134533
  • defined stereocentres - 11 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-trihydroxy-6,11-dioxo-4-{[2,3,6-tridésoxy-4-O-(2,6-didésoxy-α-L-lyxo-hexopyranosyl)-3-(diméthylamino)-α-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydro-1-tétracènecar boxylate de méthyle [French] [ACD/IUPAC Name]
1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7-trihydroxy-6,11-dioxo-4-[[2,3,6-trideoxy-4-O-(2,6-dideoxy-α-L-lyxo-hexopyranosyl)-3-(dimethylamino)-α-L-lyxo-hexopyranosyl]ox y]-, methyl ester, (1R,2R,4S)- [ACD/Index Name]
aclacinomycin S
Methyl (1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-4-O-(2,6-dideoxy-α-L-lyxo-hexopyranosyl)-3-(dimethylamino)-α-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydro-1-tetrace necarboxylate [ACD/IUPAC Name]
Methyl-(1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-{[2,3,6-tridesoxy-4-O-(2,6-didesoxy-α-L-lyxo-hexopyranosyl)-3-(dimethylamino)-α-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydro-1-tetra cencarboxylat [German] [ACD/IUPAC Name]
(1R,2R,4S)-2-ethyl-2,7-dihydroxy-1-(methoxycarbonyl)-6,11-dioxo-4-{[2,3,6-trideoxy-4-O-(2,6-dideoxy-α-L-lyxo-hexopyranosyl)-3-(dimethylazaniumyl)-α-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexah
(1R,2R,4S)-2-ethyl-2,7-dihydroxy-1-(methoxycarbonyl)-6,11-dioxo-4-{[2,3,6-trideoxy-4-O-(2,6-dideoxy-α-L-lyxo-hexopyranosyl)-3-(dimethylazaniumyl)-α-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracen-5-olate
1-carboxylate
1-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-6,11-dioxo-2-ethyl-4-((4-O-(2,6-dideoxy-α-L-lyxo-hexopyranosyl)-3-(dimethylamino)-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy)-2,5,7-trihydroxy-, methyl ester (1R-(1-α,2-β,4-β))-
64431-69-2 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 817.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.5±3.0 kJ/mol
Flash Point: 448.1±34.3 °C
Index of Refraction: 1.648
Molar Refractivity: 174.8±0.4 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 1.83
ACD/KOC (pH 5.5): 11.47
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 2.40
ACD/KOC (pH 7.4): 15.06
Polar Surface Area: 202 Å2
Polarizability: 69.3±0.5 10-24cm3
Surface Tension: 75.4±5.0 dyne/cm
Molar Volume: 480.2±5.0 cm3

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