ChemSpider 2D Image | (1S)-5-Deoxy-1-C-[(2S,3S)-7-{[2,6-dideoxy-3-O-(2,6-dideoxyhexopyranosyl)hexopyranosyl]oxy}-3-{[2,6-dideoxy-4-O-methylhexopyranosyl-(1->3)-2,6-dideoxyhexopyranosyl-(1->3)-2,6-dideoxyhexopyranosyl]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-dideoxyhexopyranosyl)hexopyranosyl]oxy}-3-{[2,6-dideoxy-4-O-methylhexopyranosyl-(1->3)-2,6-dideoxyhexopyranosyl-(1->3)-2,6-dideoxyhexopyranosyl]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 ID4572463

  • defined stereocentres - 5 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-dideoxyhexopyranosyl)hexopyranosyl]oxy}-3-{[2,6-dideoxy-4-O-methylhexopyranosyl-(1->3)-2,6-dideoxyhexopyranosyl-(1->3)-2,6-dideoxyhexopyranosyl]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-didésoxyhexopyranosyl)hexopyranosyl]oxy}-3-{[2,6-didésoxy-4-O-méthylhexopyranosyl-(1->3)-2,6-didésoxyhexopyranosyl-(1->3)-2,6-didésoxyhexopyranosyl ]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-dideoxyhexopyranosyl)hexopyranosyl]oxy]-3-[[O--2,6-dideoxy-4-O-methylhexopyranosyl-(1->3)-O--2,6-dideoxyhexopyranosyl-(1->3)-2,6-dide oxyhexopyranosyl]oxy]-1,2,3,4-tetrahydro-5,10-dihydroxy-6-methyl-4-oxo-2-anthracenyl]-1-O-methyl-, (1S)- [ACD/Index Name]
12677-11-1 [RN]
D-arabino-Hexapyranoside, 6-[[2,6-dideoxy-3-O-(2,6-dideoxy-β-D-arabino-hexapyranosyl)-β-D-arabino-hexopyranosyl]oxy]-3-(3,4-dihyroxy-1-methoxy-2-oxopentyl)-1,2,3,4-tetrahydro-8,9-dihydroxy-7-methyl-1-oxo-2-anthryl-O-2,6-dideoxy-4-methoxy-α-D-lyxo-hexopyranosyl-(1.fwdarw.3)-, β
L-threo-2-Pentulose, 5-deoxy-1-C-[7''-[2,6-dideoxy-3-O-(2,6-dideoxyβ-D-arabino-hexopyranosyl)-β-D-arabino-hexapyranosyl]oxy]-3-[(O-2,6-dideoxy-4-O-methyl-α-L-lyxo-hexapyranosyl-(1.fwdarw.4)-O-2,6-dideoxy-α-D-lyxo-hexopyranosyl-(1.fwdarw.3)-2,6-dideoxy-β-D-arabino-hexopyranosy)]oxy]-1,2,3,4-tetrahydro-5,10-dihydroxy-6-methyl-4-oxo-2-anthracenyl]-1-O-methyl
Mithramycin, 3(C)-demethyl-4(C)-methyl
MITHRAMYCIN,3-C-DEMETHYL-4-C-METHYL-
Variamycin

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

NCI60_002187 [DBID]
NSC269146 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1155.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 178.8±3.0 kJ/mol
Flash Point: 323.1±27.8 °C
Index of Refraction: 1.630
Molar Refractivity: 262.4±0.4 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 1.08
ACD/LogD (pH 5.5): -0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.70
ACD/LogD (pH 7.4): -2.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 347 Å2
Polarizability: 104.0±0.5 10-24cm3
Surface Tension: 76.3±5.0 dyne/cm
Molar Volume: 737.2±5.0 cm3

Click to predict properties on the Chemicalize site


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