ChemSpider 2D Image | (1S)-5-Deoxy-1-C-[(2S,3S)-7-{[2,6-dideoxy-3-O-(2,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-lyxo-hexopyranosyl]oxy}-3-{[2,6-dideoxy-3-C-methyl-beta-L-ribo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-L-a rabino-hexopyranosyl-(1->3)-2,6-dideoxy-beta-L-arabino-hexopyranosyl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydro-2-anthracenyl]-1-O-methyl-D-xylulose | C52H76O24

(1S)-5-Deoxy-1-C-[(2S,3S)-7-{[2,6-dideoxy-3-O-(2,6-dideoxy-β-D-arabino-hexopyranosyl)-β-D-lyxo-hexopyranosyl]oxy}-3-{[2,6-dideoxy-3-C-methyl-β-L-ribo-hexopyranosyl-(1->3)-2,6-dideoxy-β-L-a rabino-hexopyranosyl-(1->3)-2,6-dideoxy-β-L-arabino-hexopyranosyl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydro-2-anthracenyl]-1-O-methyl-D-xylulose

  • Molecular FormulaC52H76O24
  • Average mass1085.145 Da
  • Monoisotopic mass1084.472656 Da
  • ChemSpider ID2016805

  • defined stereocentres - 25 of 25 defined stereocentres

More details:

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

(1S)-5-Deoxy-1-C-[(2S,3S)-7-{[2,6-dideoxy-3-O-(2,6-dideoxy-β-D-arabino-hexopyranosyl)-β-D-lyxo-hexopyranosyl]oxy}-3-{[2,6-dideoxy-3-C-methyl-β-L-ribo-hexopyranosyl-(1->3)-2,6-dideoxy-β-L-a rabino-hexopyranosyl-(1->;3)-2,6-dideoxy-β-L-arabino-hexopyranosyl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydro-2-anthracenyl]-1-O-methyl-D-xylulose [ACD/IUPAC Name]
(1S)-5-Désoxy-1-C-[(2S,3S)-7-{[2,6-didésoxy-3-O-(2,6-didésoxy-β-D-arabino-hexopyranosyl)-β-D-lyxo-hexopyranosyl]oxy}-3-{[2,6-didésoxy-3-C-méthyl-β-L-ribo-hexopyranosyl-(1->3)-2,6-didésoxy-bêt a-L-arabino-hexopyranosyl-(1->3)-2,6-didésoxy-β-L-arabino-hexopyranosyl]oxy}-5,10-dihydroxy-6-méthyl-4-oxo-1,2,3,4-tétrahydro-2-anthracényl]-1-O-méthyl-D-xylulose [French] [ACD/IUPAC Name]
D-threo-2-Pentulose, 5-deoxy-1-C-[(2S,3S)-7-[[2,6-dideoxy-3-O-(2,6-dideoxy-β-D-arabino-hexopyranosyl)-β-D-lyxo-hexopyranosyl]oxy]-3-[[O-2,6-dideoxy-3-C-methyl-β-L-ribo-hexopyranosyl-(1->3)-O- 2,6-dideoxy-β-L-arabino-hexopyranosyl-(1->3)-2,6-dideoxy-β-L-arabino-hexopyranosyl]oxy]-1,2,3,4-tetrahydro-5,10-dihydroxy-6-methyl-4-oxo-2-anthracenyl]-1-O-methyl-, (1S)- [ACD/Index Name]
(1S)-5-deoxy-1-C-[(2S,3S)-7-{[2,6-dideoxy-3-O-(2,6-dideoxy-β-D-arabino-hexopyranosyl)-β-D-lyxo-hexopyranosyl]oxy}-3-{[2,6-dideoxy-3-C-methyl-β-L-ribo-hexopyranosyl-(1->3)-2,6-dideoxy-β-L-arabino-hexopyranosyl-(1->3)-2,6-dideoxy-β-L-arabino-hexopyranosyl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-1-O-methyl-D-xylulose
(2S,3S)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-2-{[(2R,4S,5S,6S)-4-{[(2R,4S,5S,6S)-4-{[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-6-{[(2S,4R,5S,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-8,9-dihydroxy-7-methyl-1,2,3,4-tetrahydroanthracen-1-one
D-threo-2-pentulose, 5-deoxy-1-C-[(2S,3S)-7-[[2,6-dideoxy-3-O-(2,6-dideoxy-β-D-arabino-hexopyranosyl)-β-D-lyxo-hexopyranosyl]oxy]-3-[[O-2,6-dideoxy-3-C-methyl-β-L-ribo-hexopyranosyl-(1->3)-O-2,6-dideoxy-β-L-arabino-hexopyranosyl-(1->3)-2,6-dideoxy-β-L-arabino-hexopyranosyl]oxy]-1,2,3,4-tetrahydro-5,10-dihydroxy-6-methyl-4-oxo-2-anthracenyl]-1-O-methyl-, (1S)-
mithramycin [Wiki]
Mithramycin A

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1169.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 181.2±3.0 kJ/mol
Flash Point: 327.4±27.8 °C
Index of Refraction: 1.640
Molar Refractivity: 262.3±0.4 cm3
#H bond acceptors: 24
#H bond donors: 11
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 1.29
ACD/LogD (pH 5.5): -0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.11
ACD/LogD (pH 7.4): -2.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 358 Å2
Polarizability: 104.0±0.5 10-24cm3
Surface Tension: 79.4±5.0 dyne/cm
Molar Volume: 728.3±5.0 cm3

Click to predict properties on the Chemicalize site


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