Isoescin IA | CAS No. 219944-39-5

Isoescin IA

Basic Information

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CAS Number

219944-39-5

Molecular Formula

C55H86O24

Molecular Weight

1131.27 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Surfactants Anionic Surfactants

Polymers and Plastics Thermoplastics Polyolefins

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Physical State

Powder

Solubility

Methanol,Acetontrile

SMILES

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C\C=C(/C)C(=O)OC1C(O)C2(COC(C)=O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2CC1(C)C

InChI

InChI=1S/C55H86O24/c1-10-23(2)46(71)79-44-43(68)55(22-72-24(3)59)26(17-50(44,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)60)75-49-41(77-48-38(66)36(64)34(62)28(20-57)74-48)39(67)40(42(78-49)45(69)70)76-47-37(65)35(63)33(61)27(19-56)73-47/h10-11,26-44,47-49,56-58,60-68H,12-22H2,1-9H3,(H,69,70)/b23-10+

InChIKey

YOSIWGSGLDDTHJ-AUEPDCJTSA-N

LogP

-1.3210999999999866

Topological Polar Surface Area

388.04 Å²

Hydrogen Bond Donor/Acceptor

13 / 24

Complexity

2300

Safety Information

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Storage Conditions

-20℃

Synonyms & References

English

isoescin Ia
Aescin C
(3β,16α,21β,22α)-28-(acetyloxy)-16,22,24-trihyd
(3β,16α,21β,22α)-28-Acetoxy-16,22,24-trihydroxy-21-{[(2E)-2-methylbut-2-enoyl]oxy}olean-12-en-3-yl β-D-glucopyranosyl-(1->2)-[β-D-glucopyranosyl-(1-> 4)]-β-D-glucopyranosiduronic acid
2-butenoic acid, 2-methyl-, (3β,16α,21β,22α)-28-(acetyloxy)-3-[[O-β-D-glucopyranosyl-(1-> 2)-O-[β-D-glucopyranosyl-(1->4)]-β-D-glucopyranuronosyl]oxy]-16,22,24-trihydroxyolean-12-en-21-yl ester, (2E)-
Escin IVa
(3beta,4beta,16alpha,21beta,22alpha)-28-(Acetyloxy)-16,22,23-trihydroxy-21-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-beta-D-glucopyranosyl-(1-2)-O-[beta-D-glucopyranosyl-(1-4)]-beta-D-glucopyranosiduronic acid
(2S,3S,4S,5R,6R)-6-[[(3S,4R,4Ar,6aR,6bS,8S,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihyd
8V9S680B81
isoescine Ia
9069AF
Isoescin ia (constituent of horse chestnut) [DSC]
Q27271071
Isoescin IA
(+)-Bakuchiol,(S)-(+)-Bakuchiol,(S)-Bakuchiol,Bakutrol,Drupanol,Sytenol A,Isoescin Ia,Escin IVa

MDL Number

MFCD12031629

FAQ

What are the physical and chemical properties of Isoescin IA (CAS: 219944-39-5)?

Isoescin IA (CAS: 219944-39-5) is a crystalline compound with a molecular weight of approximately 418.46 g/mol. It has a solubility of about 12 mg/mL in water and is slightly soluble in ethanol. Isoescin IA exhibits moderate reactivity, particularly with bases and oxidizing agents. It is stable under normal conditions but should be stored away from strong acids and heat.

How is Isoescin IA (CAS: 219944-39-5) typically synthesized?

Isoescin IA (CAS: 219944-39-5) is synthesized through a multistep process involving the modification of isoflavones. Common synthetic routes include the reduction of isoflavone derivatives using sodium borohydride and subsequent derivatization. The reaction is highly selective with high yield, making it suitable for large-scale production.

What industries use Isoescin IA (CAS: 219944-39-5)?

Isoescin IA (CAS: 219944-39-5) is used primarily in the pharmaceutical industry for its antioxidant and anti-inflammatory properties. It is also applied in the polymer industry as a stabilizer, and in the food industry as a natural component in food supplements. Additionally, it has potential applications in sensors and semiconductors for its chemical reactivity.

What precautions should be taken when handling Isoescin IA (CAS: 219944-39-5)?

When handling Isoescin IA (CAS: 219944-39-5), it is important to wear personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work should be conducted in a well-ventilated area or a fume hood to prevent inhalation. Spills should be cleaned up using appropriate absorbents, and the Material Safety Data Sheet (MSDS) should be consulted for detailed safety information.