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Polyketomycin

CAT: 0498-bs-75666CSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0498-bs-75666CSize: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
Conjugation
Unconjugated
Purity
>98% (HPLC)
Buffer
Solid
Solubility
Soluble in DMSO, methanol or acetone.
Smiles
[H][C@@]1(CC[C@H](O[C@@]2([H])C[C@@](C)(O)[C@H](OC(=O)C3=C(C)C=CC(C)=C3O)[C@H](C)O2)[C@@H](C)O1)O[C@@H]1C(=O)\C(=C(\C)O)C(=O)[C@@]2(O)C(=O)C3=C(C[C@@]12O)C(C)=C1C(=O)C(OC)=CC(=O)C1=C3O
Molecular Formula
C44H48O18
Molecular Weight
864.8
Storage Conditions
Stable for 1 year after receipt when stored at -20°C. After reconstitution protect from light at -20°C.
Appearance
Orange to dark brown solid.

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
Loading 3D structure...
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
462792-01Polyketomycin
207348Polyketomycin (Antibiotic K99-5147)

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