(2R,3S,6S)-2-methyl-6-{[(1S,3E,4aS,12aR)-4a,6,12a-trihydroxy-3-(1-hydroxyethylidene)-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-1,2,3,4,4a,5,7,10,12,12a-decahydrotetracen-1-yl]oxy}tetrahydro-2H-pyran-3-yl 2,6-dideoxy-4-O-(2-hydroxy-3,6-dimethylbenzoyl)-3-C-methyl-alpha-L-xylo-hexopyranoside

Base Information

• Chemical Name: (2R,3S,6S)-2-methyl-6-{[(1S,3E,4aS,12aR)-4a,6,12a-trihydroxy-3-(1-hydroxyethylidene)-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-1,2,3,4,4a,5,7,10,12,12a-decahydrotetracen-1-yl]oxy}tetrahydro-2H-pyran-3-yl 2,6-dideoxy-4-O-(2-hydroxy-3,6-dimethylbenzoyl)-3-C-methyl-alpha-L-xylo-hexopyranoside
• CAS No.: 200625-47-4
• Molecular Formula: C44H48O18
• Molecular Weight: 864.8411
• DSSTox Substance ID: DTXSID40942076
• Wikidata: Q76311326,Q27135400
• Metabolomics Workbench ID: 64783
• Mol file: 200625-47-4.mol

Synonyms:200625-47-4;[(2S,3R,4R,6S)-6-[(2R,3S,6S)-6-[[(1S,4aS,12aR)-3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,12-dihydrotetracen-1-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-hydroxy-3,6-dimethylbenzoate;(2R,3S,6S)-2-methyl-6-{[(1S,3E,4aS,12aR)-4a,6,12a-trihydroxy-3-(1-hydroxyethylidene)-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-1,2,3,4,4a,5,7,10,12,12a-decahydrotetracen-1-yl]oxy}tetrahydro-2H-pyran-3-yl 2,6-dideoxy-4-O-(2-hydroxy-3,6-dimethylbenzoyl)-3-C-methyl-alpha-L-xylo-hexopyranoside;1,3,7,10,12(2H,4H,5H)-Naphthacenepentone, 4-[[(2S,5S,6R)-5-[[2,6-dideoxy-4-O-(2-hydroxy-3,6-dimethylbenzoyl)-3-C-methyl-alpha-L-xylo-hexopyranosyl]oxy]tetrahydro-6-methyl-2H-pyran-2-yl]oxy]-4a,12a-dihydro-4a,11,12a-trihydroxy-2-(1-hydroxyethylidene)-8-methoxy-6-methyl-, (2E,4S,4aR,12aS)-;1,3,7,10,12(2H,4H,5H)-Naphthacenepentone, 4a,12a-dihydro-4-((5-((2,6-dideoxy-4-O-(2-hydroxy-3,6-dimethylbenzoyl)-3-C-methylhexopyranosyl)oxy)tetrahydro-6-methyl-2H-pyran-2-yl)oxy)-2-(1-hydroxyethylidene)-8-methoxy-6-methyl-4a,11,12a-trihydroxy-;CHEBI:66771;DTXSID40942076;AKOS040735177;LS-94134;PD163653;HY-106338;CS-0025612;Q27135400;6-[(3-Acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,2,4a,5,7,10,12,12a-octahydrotetracen-1-yl)oxy]-2-methyloxan-3-yl 2,6-dideoxy-4-O-(2-hydroxy-3,6-dimethylbenzoyl)-3-C-methylhexopyranoside

Chemical Property of (2R,3S,6S)-2-methyl-6-{[(1S,3E,4aS,12aR)-4a,6,12a-trihydroxy-3-(1-hydroxyethylidene)-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-1,2,3,4,4a,5,7,10,12,12a-decahydrotetracen-1-yl]oxy}tetrahydro-2H-pyran-3-yl 2,6-dideoxy-4-O-(2-hydroxy-3,6-dimethylbenzoyl)-3-C-methyl-alpha-L-xylo-hexopyranoside

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 1062.5°C at 760 mmHg
• PKA: 3.84±0.70(Predicted)
• Flash Point: 317.4°C
• PSA: 279.18000
• Density: 1.54g/cm³
• LogP: 2.52400
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 9
• Exact Mass: 864.28406468
• Heavy Atom Count: 62
• Complexity: 1940

Purity/Quality:

99% ^*data from raw suppliers

Polyketomycin ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(CCC(O1)OC2C(=O)C(=C(C3(C2(CC4=C(C5=C(C(=O)C=C(C5=O)OC)C(=C4C3=O)O)C)O)O)O)C(=O)C)OC6CC(C(C(O6)C)OC(=O)C7=C(C=CC(=C7O)C)C)(C)O
• Isomeric SMILES: C[C@@H]1[C@H](CC[C@@H](O1)O[C@@H]2C(=O)C(=C([C@@]3([C@]2(CC4=C(C5=C(C(=O)C=C(C5=O)OC)C(=C4C3=O)O)C)O)O)O)C(=O)C)O[C@H]6C[C@@]([C@@H]([C@@H](O6)C)OC(=O)C7=C(C=CC(=C7O)C)C)(C)O
• Uses: Polyketomycin is a tetracyclic quinone glycoside with antibacterial activity.