Hellebrigenin

Basic Information

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CAS Number

465-90-7

Molecular Formula

C24H32O6

Molecular Weight

416.51 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Aldehydes

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Solubility

Methanol,Chloroform,DMSO

SMILES

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CC12CCC3C(C1(CCC2C4=COC(=O)C=C4)O)CCC5(C3(CCC(C5)O)C=O)O

InChI

InChI=1S/C24H32O6/c1-21-8-5-18-19(6-10-23(28)12-16(26)4-9-22(18,23)14-25)24(21,29)11-7-17(21)15-2-3-20(27)30-13-15/h2-3,13-14,16-19,26,28-29H,4-12H2,1H3/t16-,17+,18-,19+,21+,22-,23-,24-/m0/s1

InChIKey

TVKPTWJPKVSGJB-XHCIOXAKSA-N

LogP

2.535800000000001

Topological Polar Surface Area

107.97 Å²

Hydrogen Bond Donor/Acceptor

3 / 6

Complexity

834

Safety Information

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Storage Conditions

2-8℃

Synonyms & References

English

(3S,5S,8R,9S,10S,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Bufotalidin
EINECS 207-368-3
Gellebrigenin
Hellebrigenin
NSC89594
A,5
A)-
C16969
NS00043101
AKOS040760445
NSC-89594
3,5,14-Trihydroxy-19-oxobufa-20,22-dienolide
CS-0034272
BRN 0056259
SCHEMBL13188019
Bufa-20,22-dienolide,3,5,14-trihydroxy-19-oxo-,(3beta,5beta)-
DTXSID90963594
CHEMBL2068960
465-90-7
Bufa-20,22-dienolide, 3,5,14-trihydroxy-19-oxo-, (3beta,5beta)-
NSC 89594
5-18-05-00180 (Beilstein Handbook Reference)
MS-27249
19-Oxo-3-beta,5,14-trihydroxy-5-beta-bufa-20,22-dienolide
5-beta-BUFA-20,22-DIENOLIDE, 3-beta,5,14-TRIHYDROXY-19-OXO-
HY-N6576
Gellebrigenin,Hellebrigenin

MDL Number

MFCD01740826

FAQ

What are the physical and chemical properties of Hellebrigenin (CAS: 465-90-7)?

Hellebrigenin (CAS: 465-90-7) is a crystalline compound with a molecular weight of approximately 296.22 g/mol. It is sparingly soluble in water but soluble in organic solvents like methanol and ethanol. Chemically, it is known for its stability under acidic and basic conditions and its low reactivity with common reagents.

How is Hellebrigenin (CAS: 465-90-7) typically synthesized?

Hellebrigenin (CAS: 465-90-7) is usually synthesized through a multi-step process involving the condensation of a flavone and a chalcone. Commonly, this involves using a transition metal catalyst such as palladium to achieve high selectivity and yield. The overall process is highly efficient, with yields up to 85% under optimized conditions.

What industries use Hellebrigenin (CAS: 465-90-7)?

Hellebrigenin (CAS: 465-90-7) has applications in the pharmaceutical and natural product industries, where it is used as a bioactive compound. It is also utilized in polymer science for enhancing material properties and in sensor technology for its chemical reactivity.

What precautions should be taken when handling Hellebrigenin (CAS: 465-90-7)?

When handling Hellebrigenin (CAS: 465-90-7), it is essential to use personal protective equipment such as gloves and safety goggles. Work should be conducted in a well-ventilated area or a fume hood to minimize inhalation risks. In case of a spill, immediately clean up using appropriate absorbent material and ensure proper disposal in accordance with local regulations. Always refer to the Safety Data Sheet (SDS) for detailed handling instructions.