Polyketomycin - ≥98% , CAS No.200625-47-4

CAS: 200625-47-4 Cat. No.: P329494 분자식: C₄₄H₄₈O₁₈ 분자량: 864.84 PubChem CID: 5747698

GRADE & PURITY ≥98%

Synonyms

CHEBI:66771 | DTXSID40942076 | (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-hyd

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Polyketomycin is a tetracyclic quinone glycoside with antibacterial, antitumor, and antimalarial ativity produced by Streptomyces diastatochromogenes. Known as an anthracycline antibiotic displaying cytotoxic and growth inhibitory ability against Gram-positive multi drug strains including methicillin-resistant Staphylococcus aureus (MRSA). Shown in experiments to have potent antitumor activity against multiple cancer cell lines.

Specifications

동의어

CHEBI:66771 | DTXSID40942076 | (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-hyd

사양 및 순도

≥98%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥98%

이름과 식별자

• 정식 스마일: 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
• 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
• InChIKey: IFCBPTPGDINHLK-VSYKUZCLSA-N
• 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
• 이성체 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
• PubChem CID: 5747698
• 분자량: 864.84

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Anthracenes
      • Subclass Anthraquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Anthracenes
• Subclass: Anthraquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthraquinone glycosides
• Alternative Parents: o-Hydroxybenzoic acid esters Disaccharides O-glycosyl compounds Tetralins Salicylic acid and derivatives Naphthalenes p-Xylenols p-Xylenes Aryl alkyl ketones Benzoyl derivatives Quinones Ortho cresols Meta cresols 1-hydroxy-4-unsubstituted benzenoids Cyclohexenones Oxanes Vinylogous esters Vinylogous acids Tertiary alcohols Carboxylic acid esters Enols Oxacyclic compounds Polyols Acetals Monocarboxylic acids and derivatives Aldehydes Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Anthraquinone glycoside - O-hydroxybenzoic acid ester - O-glycosyl compound - Glycosyl compound - Disaccharide - Naphthalene - Salicylic acid or derivatives - Tetralin - Benzoate ester - P-xylenol - Xylenol - Benzoic acid or derivatives - M-cresol - O-cresol - Quinone - P-xylene - Xylene - Benzoyl - Aryl ketone - Aryl alkyl ketone - Phenol - Cyclohexenone - 1-hydroxy-4-unsubstituted benzenoid - Monocyclic benzene moiety - Oxane - Tertiary alcohol - Vinylogous acid - Vinylogous ester - Carboxylic acid ester - Cyclic ketone - Ketone - Polyol - Enol - Acetal - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Monocarboxylic acid or derivatives - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aldehyde - Organooxygen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as anthraquinone glycosides. These are organic compounds containing an anthraquinone moiety glycosidically bound to a carbohydrate moiety.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

화학 및 물리적 특성

• 용해성: Soluble in DMSO, methanol or acetone.
• 분자량: 864.800 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 9
• Exact Mass: 864.284 Da
• Monoisotopic Mass: 864.284 Da
• Topological Polar Surface Area: 279.000 Ų
• Heavy Atom Count: 62
• Formal Charge: 0
• Complexity: 1940.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1