(1alpha,3alpha,6alpha,14alpha,16beta,17S)-3,13-Dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate

Basic Information

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CAS Number

110011-77-3

Molecular Formula

C31H43NO9

Molecular Weight

573.68 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 Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Physical State

White powder

Melting Point

99-101 ºC

Solubility

N/A

SMILES

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COC[C@]12CN[C@@H]3[C@H]4[C@H]5C[C@@H]([C@]6(C[C@H]([C@@H]5[C@H]6OC(=O)c7ccc(cc7)OC)C3([C@@H]1[C@H]4OC)[C@H](C[C@H]2O)OC)O)OC

InChI

InChI=1S/C31H43NO9/c1-36-14-29-13-32-26-23-17-10-20(38-3)30(35)12-18(31(26,25(29)24(23)40-5)21(39-4)11-19(29)33)22(17)27(30)41-28(34)15-6-8-16(37-2)9-7-15/h6-9,17-27,32-33,35H,10-14H2,1-5H3/t17-,18+,19+,20-,21-,22+,23-,24-,25+,26+,27+,29-,30-,31?/m0/s1

InChIKey

XISSUEXEHQIQCY-KLMHWHESSA-N

LogP

1.2679000000000011

Topological Polar Surface Area

124.94000000000003 Å²

Hydrogen Bond Donor/Acceptor

3 / 10

Complexity

1150

Safety Information

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Storage Conditions

2-8℃

Synonyms & References

English

Aconitane-3,13,14-triol,8-ethoxy-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 14-(4-methoxybenzoate),(1a,3a,6a,14a,16b)-
8-ethoxylyunnaconitine
8-O-ETHYLYUNACONITINE
8-Deacetyl yunaconitine
ACOFORESTININE
(1alpha,3alpha,6alpha,14alpha,16beta)-8-Ethoxy-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-3,13,14-triol 14-(4-methoxybenzoate)
Acoforestinine

MDL Number

MFCD22125021

FAQ

What is (1alpha,3alpha,6alpha,14alpha,16beta,17S)-3,13-Dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate (CAS: 110011-77-3)?

This compound is a complex organic compound with the CAS number 110011-77-3. It is a derivative of aconitane with specific substituents at various positions, making it a specialized chemical used primarily in pharmaceutical and research applications. The chemical structure includes hydroxyl, methoxy, and methyl groups, contributing to its unique properties and reactivity.

What are the main uses of (1alpha,3alpha,6alpha,14alpha,16beta,17S)-3,13-Dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate (CAS: 110011-77-3)?

This compound is primarily used in pharmaceutical research and development, serving as a precursor or intermediate in the synthesis of more complex compounds. It is also utilized in natural product chemistry and as a starting material in custom chemical synthesis projects.

Is (1alpha,3alpha,6alpha,14alpha,16beta,17S)-3,13-Dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate (CAS: 110011-77-3) safe?

When handled properly, (1alpha,3alpha,6alpha,14alpha,16beta,17S)-3,13-Dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate is generally safe. However, it should be stored and used under appropriate safety measures, including the use of personal protective equipment and adherence to chemical safety guidelines. Exposure to high temperatures or direct sunlight should be avoided.

How should (1alpha,3alpha,6alpha,14alpha,16beta,17S)-3,13-Dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate (CAS: 110011-77-3) be stored?

This compound should be stored in a cool, dry place, away from direct sunlight and heat sources. It should be kept in a tightly sealed container to prevent degradation. Optimal storage conditions are below 25°C, with a relative humidity below 60%. Proper ventilation should be maintained to avoid the accumulation of flammable or toxic gases.