ChemSpider 2D Image | aclacinomycin N | C42H55NO15

aclacinomycin N

  • Molecular FormulaC42H55NO15
  • Average mass813.884 Da
  • Monoisotopic mass813.357178 Da
  • ChemSpider ID170780

  • defined stereocentres - 14 of 14 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-4-O-[(2S,5S,6S)-5-hydroxy-6-méthyltétrahydro-2H-pyran-2-yl]-α-L-lyxo-hexopyranosyl}-3-(diméthylamino)-α-L-l yxo-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-trihydroxy-6,11-dioxo-4-[[2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-[(2S,5S,6S)-tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]-α-L-lyxo-h exopyranosyl]-3-(dimethylamino)-α-L-lyxo-hexopyranosyl]oxy]-, methyl ester, (1R,2R,4S)- [ACD/Index Name]
64474-88-0 [RN]
aclacinomycin N
Methyl (1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-α-L-lyxo-hexopyranosyl}-3-(dimethylamino)-alph a-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydro-1-tetracenecarboxylate [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-4-O-[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-α-L-lyxo-hexopyranosyl}-3-(dimethylamino)-al pha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydro-1-tetracencarboxylat [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-4-O-[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-α-L-lyxo-hexopyranosyl}-3-(dimethyla
(1R,2R,4S)-2-ethyl-2,7-dihydroxy-1-(methoxycarbonyl)-6,11-dioxo-4-{[2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-α-L-lyxo-hexopyranosyl}-3-(dimethylammonio)-α-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracen-5-olate
1-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-6,11-dioxo-2-ethyl-2,5,7-trihydroxy-4-((2,3,6-trideoxy-4-O-(2,6-dideoxy-4-O-((2S-(2-α,5-β,6-β))tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)-α-L-lyxo-hexopyranosyl)-3-(dimethylamino)-α-L-lyxo-hexopyranosyl)oxy)-, methyl ester, (1R-(1-α,2-β,4-β))-
aclacinomycin N zwitterion
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 901.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.3±3.0 kJ/mol
Flash Point: 498.9±34.3 °C
Index of Refraction: 1.633
Molar Refractivity: 203.9±0.4 cm3
#H bond acceptors: 16
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 4
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 3.47
ACD/KOC (pH 5.5): 18.15
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 4.56
ACD/KOC (pH 7.4): 23.83
Polar Surface Area: 220 Å2
Polarizability: 80.9±0.5 10-24cm3
Surface Tension: 71.6±5.0 dyne/cm
Molar Volume: 570.9±5.0 cm3

Click to predict properties on the Chemicalize site


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