beta-ESCIN | CAS No. 26339-90-2

beta-ESCIN

Basic Information

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CAS Number

26339-90-2

Molecular Formula

C55H86O24

Molecular Weight

1131.3 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

Boiling Point

1140.6 °C at 760 mmHg

Density

1.46

Flash Point

1140.6 °C at 760 mmHg

Solubility

Methanol

Refractive Index

1.627

SMILES

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CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C

InChI

InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)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)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1

InChIKey

AXNVHPCVMSNXNP-OXPBSUTMSA-N

LogP

-1.321099999999987

Topological Polar Surface Area

388.0400000000001 Å²

Hydrogen Bond Donor/Acceptor

13 / 24

Complexity

2300

Safety Information

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Storage Conditions

2-8℃

Synonyms & References

English

.BETA.-AESCIN
Aescin B
6805-41-0
Reparil (TN)
SCHEMBL23883543
beta-D-Glucopyranosiduronic acid, (3beta,16alpha,21beta(Z),22alpha)-22-(acetyloxy)-16,24,28-trihydroxy-21-((2-methyl-1-oxo-2-butenyl)oxy)olean-12-en-3-yl O-beta-D-glucopyranosyl-(1.2)-O-(beta-D-glucopyranosyl-(1.4))-
Q27895506
EscinI B
beta-D-GLUCOPYRANOSIDURONIC ACID, (3beta,4beta,16alpha,21beta,22alpha)-22-(ACETYLOXY)-16,23,28-TRIHYDROXY-21-(((2Z)-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))-
Aescin IB
EscinIB
UNII-QYK0D6H79O
.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,4.BETA.,16.ALPHA.,21.BETA.,22.ALPHA.)-22-(ACETYLOXY)-16,23,28-TRIHYDROXY-21-(((2Z)-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))-
escin-Ib
Escin
26339-90-2
beta-Escin
beta Aescin
ESCIN IB (CONSTITUENT OF HORSE CHESTNUT) [DSC]
QYK0D6H79O
CHEMBL505939
CS-0009082
HY-N0555
1ST169506
NS00093695
escine Ib
Aescin
D07912
Aescine (DCF)
EINECS 247-619-4
ESCIN IB (CONSTITUENT OF HORSE CHESTNUT)

MDL Number

MFCD10566622

FAQ

What regulatory guidelines apply to beta-ESCIN (CAS: 26339-90-2)?

Beta-ESCIN (CAS: 26339-90-2) is subject to the Globally Harmonized System of Classification and Labeling of Chemicals (GHS) for its hazardous properties. It is also regulated under the European Union's REACH regulations for chemical safety and registration. Additionally, it may fall under FDA and EPA regulations concerning its use in pharmaceuticals and environmental protection respectively.

Are there alternatives to beta-ESCIN (CAS: 26339-90-2) in synthesis?

There are several alternatives to beta-ESCIN in synthesis, such as isomers like alpha-ESCIN or analogs with similar structural modifications. Common alternative reagents include other triterpene saponins or synthetic equivalents that can serve similar functions in research and pharmaceutical applications.

What is the market or research trend for beta-ESCIN (CAS: 26339-90-2)?

The market for beta-ESCIN (CAS: 26339-90-2) is growing due to its potential as a natural product with anti-inflammatory and anti-cancer properties. Research trends indicate increasing interest in its pharmacological applications, particularly in drug development and clinical trials. Market dynamics show rising demand in pharmaceutical and cosmetic industries.

How should waste containing beta-ESCIN (CAS: 26339-90-2) be handled?

Waste containing beta-ESCIN (CAS: 26339-90-2) should be collected in suitable containers and stored in a secure, well-ventilated area. Professional waste disposal services should be used, especially if the waste is contaminated or in large quantities. Environmental precautions include ensuring no spillage or leakage and following local hazardous waste regulations for safe disposal methods such as incineration or chemical neutralization.