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Polyketomycin

CAT: 0862-GA4028-1mgSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0862-GA4028-1mgSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
200625-47-4
Purity
98.00%
Molecular Formula
C44H48O18
Molecular Weight
864.9
Storage Conditions
-20°C
Hazardous Class
Not hazardous

Chemical Information

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

Polyketomycin is a carbohydrate-containing antibiotic isolated from the culture broth of Streptomyces sp.MK277-AF1. It exhibits potent antibacterial activity against several Gram-positive bacterial strains and is also found to be cytotoxic against a number of tumour cell lines. It has a role as a metabolite, an antibacterial agent and an antineoplastic agent. It is a tertiary alpha-hydroxy ketone, a carbohydrate-containing antibiotic, a glycoside, a member of p-quinones, a member of pyrans, an enol, a member of phenols, a carbopolycyclic compound and a benzoate ester. It is functionally related to a 3,6-dimethylsalicylic acid.

CAS Number200625-47-4
PubChem CID5747698
IUPAC Name[(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
Molecular FormulaC44H48O18
Molecular Weight864.8
XLogP3.8
Topological Polar Surface Area279
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count18
Rotatable Bond Count9
Heavy Atom Count62
Formal Charge0
Complexity1940
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
InChI
InChI=1S/C44H48O18/c1-16-9-10-17(2)33(47)28(16)41(53)62-39-21(6)59-27(15-42(39,7)54)60-24-11-12-26(58-20(24)5)61-40-36(50)30(19(4)45)37(51)44(56)38(52)31-22(14-43(40,44)55)18(3)29-32(35(31)49)23(46)13-25(57-8)34(29)48/h9-10,13,20-21,24,26-27,39-40,47,49,51,54-56H,11-12,14-15H2,1-8H3/t20-,21+,24+,26+,27+,39-,40-,42-,43-,44-/m1/s1
InChIKey
IFCBPTPGDINHLK-VSYKUZCLSA-N
Chemical Structure
2D Structure
2D structure of 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
CAS: 200625-47-4
CID: 5747698
Formula: C44H48O18
MW: 864.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight864.8
XLogP33.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count18
Rotatable Bond Count9
Exact Mass864.28406468
Monoisotopic Mass864.28406468
Topological Polar Surface Area279 Ų
Heavy Atom Count62
Formal Charge0
Complexity1940
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
bs-75666CPolyketomycin
207348Polyketomycin (Antibiotic K99-5147)

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