ChemSpider 2D Image | 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-(6-methyl-5-oxotetrahydro-2H-pyran-2-yl)hexopyranosyl]-3-(dimethylamino)hexopyranosyl}oxy)-1,2,3,4,6,11-he xahydro-1-tetracenecarboxylate | C42H53NO15

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-(6-methyl-5-oxotetrahydro-2H-pyran-2-yl)hexopyranosyl]-3-(dimethylamino)hexopyranosyl}oxy)-1,2,3,4,6,11-he xahydro-1-tetracenecarboxylate

  • Molecular FormulaC42H53NO15
  • Average mass811.868 Da
  • Monoisotopic mass811.341492 Da
  • ChemSpider ID272401

  • defined stereocentres - 3 of 13 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-(6-méthyl-5-oxotétrahydro-2H-pyran-2-yl)hexopyranosyl]-3-(diméthylamino)hexopyranosyl}oxy)-1,2,3,4,6,11-hexahyd ro-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-(tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl)hexopyranosyl]-3-(dimethylamin o)hexopyranosyl]oxy]-, methyl ester, (1R,2R,4S)- [ACD/Index Name]
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-(6-methyl-5-oxotetrahydro-2H-pyran-2-yl)hexopyranosyl]-3-(dimethylamino)hexopyranosyl}oxy)-1,2,3,4,6,11-he xahydro-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-(6-methyl-5-oxotetrahydro-2H-pyran-2-yl)hexopyranosyl]-3-(dimethylamino)hexopyranosyl}oxy)-1,2,3,4,6,11- hexahydro-1-tetracencarboxylat [German] [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- ((2R-trans)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl) -α-L-lyxo-hexopyranosyl]-3-(dimethylamino)-α-L-lyxo-he xopyranosyl]oxy]-, methyl ester,(1R-(1α,2β,4β))-
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-((2R-trans)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl)-α-L-lyxo-hexopyranosyl]-3-(dimethylamino)-α-L-lyxo-hexopyranosyl]oxy]-, methyl ester, radical ion(1-), (1R-(1α,2β,4β))-
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-((2R-trans)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl)-α-L-lyxo-hexopyranosyl]-3-(dimethylamino)-α-L-lyxo-hexopyranosyl]oxy]-, methyl ester,(1R-(1α,2β,4β))-
57576-44-0 [RN]
79617-46-2 [RN]
aclarubicin free base

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

DivK1c_000678 [DBID]
KBio1_000678 [DBID]
NCI60_001746 [DBID]
NINDS_000678 [DBID]
NSC 208734 [DBID]
NSC208734 [DBID]
NSC240619 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 897.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.7±3.0 kJ/mol
Flash Point: 496.7±34.3 °C
Index of Refraction: 1.629
Molar Refractivity: 202.6±0.4 cm3
#H bond acceptors: 16
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 2.98
ACD/KOC (pH 5.5): 16.28
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 3.91
ACD/KOC (pH 7.4): 21.37
Polar Surface Area: 217 Å2
Polarizability: 80.3±0.5 10-24cm3
Surface Tension: 70.4±5.0 dyne/cm
Molar Volume: 569.9±5.0 cm3

Click to predict properties on the Chemicalize site


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