Bufotaline - ≥99% , CAS No.471-95-4

CAS: 471-95-4 Cat. No.: B303774 Fórmula: C₂₆H₃₆O₆ Peso molecular: 444.56 Número CE: 881-300-6

GRADE & PURITY ≥99%

Synonyms

AKOS030526151 | EINECS 228-208-9 | NCGC00485932-01 | Bufa-20,22-dienolide, 16-(acetyloxy)-3,14-dihydroxy-, (3beta,5beta,16beta)- | (3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(2-oxo-2H-pyran-5-yl)hexadecahydro-1H-cyclopenta[a]phenan

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Bufotalin, a novel anti-osteoblastoma agent, is a cardiotoxic bufanolide steroid and a cardiac glycoside analogue.

Specifications

Sinónimos

AKOS030526151 | EINECS 228-208-9 | NCGC00485932-01 | Bufa-20,22-dienolide, 16-(acetyloxy)-3,14-dihydroxy-, (3beta,5beta,16beta)- | (3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(2-oxo-2H-pyran-5-yl)hexadecahydro-1H-cyclopenta[a]phenan

Especificações e pureza

≥99%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥99%

Nomes e identificadores

• Pubchem Sid: 504767047
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767047
• Sorrisos canónicos: CC(=O)OC1CC2(C3CCC4CC(CCC4(C3CCC2(C1C5=COC(=O)C=C5)C)C)O)O
• IUPAC Name: [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
• InChIKey: VOZHMAYHYHEWBW-NVOOAVKYSA-N
• INCHI: 1S/C26H36O6/c1-15(27)32-21-13-26(30)20-6-5-17-12-18(28)8-10-24(17,2)19(20)9-11-25(26,3)23(21)16-4-7-22(29)31-14-16/h4,7,14,17-21,23,28,30H,5-6,8-13H2,1-3H3/t17-,18+,19+,20-,21+,23+,24+,25-,26+/m1/s1
• SMILES isoméricas: CC(=O)O[C@H]1C[C@@]2([C@@H]3CC[C@@H]4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C5=COC(=O)C=C5)C)C)O)O
• Peso molecular: 444.56
• Reaxy-Rn: 1302256
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1302256&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Steroids and steroid derivatives
      • Subclass Steroid lactones

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Steroids and steroid derivatives
• Subclass: Steroid lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Bufanolides and derivatives
• Alternative Parents: Steroid esters 3-beta-hydroxysteroids 14-hydroxysteroids Pyranones and derivatives Tertiary alcohols Heteroaromatic compounds Secondary alcohols Lactones Cyclic alcohols and derivatives Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Bufanolide-skeleton - Steroid ester - 3-hydroxysteroid - 14-hydroxysteroid - Hydroxysteroid - 3-beta-hydroxysteroid - Pyranone - Pyran - Cyclic alcohol - Heteroaromatic compound - Tertiary alcohol - Carboxylic acid ester - Lactone - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative.
• External Descriptors: Bufanolide and derivatives [Fig] - Bufotoxins

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

Alvos associados (humanos)

HL-60 (67320 Activities)

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MCF7 (126967 Activities)

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PC-3 (62116 Activities)

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SK-MEL-28 (48833 Activities)

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A549 (127892 Activities)

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Alvos associados (não humanos)

MH60 (82 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Sensibilidade: Light sensitive;Heat sensitive
• Peso molecular: 444.600 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 444.251 Da
• Monoisotopic Mass: 444.251 Da
• Topological Polar Surface Area: 93.100 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 878.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 471-95-4, the molecular formula is C26H36O6, and the molecular weight is 444.56 g/mol. InChIKey VOZHMAYHYHEWBW-NVOOAVKYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.