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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
Shipped In
Ice chest + Ice pads
Overview Bufotalin, a novel anti-osteoblastoma agent, is a cardiotoxic bufanolide steroid and a cardiac glycoside analogue.
Specifications 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
Specifications & Purity
≥99%
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Names and Identifiers Pubchem Sid 504767047 Pubchem Sid Url https://pubchem.ncbi.nlm.nih.gov/substance/504767047 Canonical Smiles 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 Isomeric SMILES 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 Molecular Weight 444.56 Reaxy-Rn 1302256 Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1302256&ln=
Documentation 📋 Safety Data Sheet (SDS) Comprehensive hazard, handling, storage, and regulatory compliance document.
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Advanced Data Taxonomic Classification Kingdom Organic compounds Superclass Lipids and lipid-like molecules Class 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 Description 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.
3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Sensitivity Light sensitive;Heat sensitive Molecular Weight 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
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