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-arabino-hexopyranosyl]oxy}-3-{[2,6-dideoxy-3-C-methyl-beta-D-ribo-hexopyranosyl-(1->3)-2,6-dideoxy-beta- D-arabino-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-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-arabino-hexopyranosyl]oxy}-3-{[2,6-dideoxy-3-C-methyl-β-D-ribo-hexopyranosyl-(1->3)-2,6-dideoxy-β- D-arabino-hexopyranosyl-(1->3)-2,6-dideoxy-β-D-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 ID27026

  • 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-arabino-hexopyranosyl]oxy}-3-{[2,6-dideoxy-3-C-methyl-β-D-ribo-hexopyranosyl-(1->3)-2,6-dideoxy-β- D-arabino-hexopyranosyl-(1->3)-2,6-dideoxy-β-D-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-arabino-hexopyranosyl]oxy}-3-{[2,6-didésoxy-3-C-méthyl-β-D-ribo-hexopyranosyl-(1->3)-2,6-didésoxy- β-D-arabino-hexopyranosyl-(1->3)-2,6-didésoxy-β-D-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-arabino-hexopyranosyl]oxy]-3-[[O-2,6-dideoxy-3-C-methyl-β-D-ribo-hexopyranosyl-(1->3) -O-2,6-dideoxy-β-D-arabino-hexopyranosyl-(1->3)-2,6-dideoxy-β-D-arabino-hexopyranosyl]oxy]-1,2,3,4-tetrahydro-5,10-dihydroxy-6-methyl-4-oxo-2-anthracenyl]-1-O-methyl-, (1S)- [ACD/Index Name]
(2S-(2α,3β(1R*,3R*,4S*)))-6-((2,6-Dideoxy-3-O-(2,6-dideoxy-β-D-arabino-hexopyranosyl)-β-D-arabino-hexopyranosyl)oxy)-2-((O-2,6-dideoxy-3-C-methyl-β-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-α-D-lyxo-hexopyranosyl-(1->3)-2,6-dideoxy-β-D-arabino-hexopyranosyl)oxy)-3-(3,4-dihydroxy-1-methyl-2-oxopentyl)-3,4-dihydro-8,9-dihydroxy-7-methyl-1(2H)-anthracenone
1(2H)-Anthracenone, 6-((2,6-dideoxy-3-O-(2,6-dideoxy-β-D-arabino-hexopyranosyl)-β-D-arabino-H)-2-((O-2,6-dideoxy-3-C-methyl-β-D-ribohexopyranosyl-(1,4)-O-2,6-dideoxy-α-D-lyxo-hexpyranosyl-(1-3)-2,6-dideoxy-β-D-arabino-hexpyranosyl)oxy)-3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-3,4-dihydro-8,9-dihydroxy-7-methyl-, (2S-α,3β(1R*,3R*4S*)))-
Antibiotic LA 7017
Aurelic acid
aureolic acid
AURLELIC ACID
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL451483/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A-2371 [DBID]
C07364 [DBID]
C12389 [DBID]
CCRIS 5629 [DBID]
D00468 [DBID]
HSDB 3238 [DBID]
NSC 24559 [DBID]
PA 144 [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: 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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