(1alpha,3alpha,6alpha,14beta,16beta)-8-Acetoxy-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate

Basic Information

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CAS Number

4491-19-4

Molecular Formula

C34H47NO10

Molecular Weight

629.75 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

Powder

Melting Point

193-195 ºC

Boiling Point

666.59°C (rough estimate)

Solubility

N/A

Refractive Index

1.5960 (estimate)

Specific Rotation

D21 +18.28° (c = 2.18 in alc)

SMILES

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CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)c7ccccc7)O)OC)OC(=O)C)OC)OC)O)COC

InChI

InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21-,22+,23+,24-,25+,26+,27-,28-,29-,31+,32+,33-,34+/m1/s1

InChIKey

PHDZNMWTZQPAEW-IOZYTHHVSA-N

LogP

1.677300000000001

Topological Polar Surface Area

133.22000000000003 Å²

Hydrogen Bond Donor/Acceptor

2 / 11

Complexity

1180

Safety Information

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Storage Conditions

2-8℃

Synonyms & References

English

Indaconitone
15-Deoxyaconitine
INDACONITINE
Y0108
Acetylbenzoylpseudaconine
Acetylbenzoylpseudoaconine
(1alpha,3alpha,6alpha,14alpha,16beta)-20-Ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-3,8,13,14-tetrol 8-acetate 14-benzoate
Indaconitone; Acetylbenzoylpseudaconine
[(1S,2R,3R,4R,5S,6S,8R,10R,13R,14R,16S,17S,18R)-8-Acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimetho
Indaconitine
15-Deoxyaconitine,Acetylbenzoylpseudaconine,Acetylbenzoylpseudoaconine

MDL Number

MFCD01673508

FAQ

What is (1alpha,3alpha,6alpha,14beta,16beta)-8-Acetoxy-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate (CAS: 4491-19-4)?

(1alpha,3alpha,6alpha,14beta,16beta)-8-Acetoxy-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate is a complex organic compound with a CAS number of 4491-19-4. It is characterized by its unique molecular structure and specific functional groups, making it useful in various applications.

What are the main uses of (1alpha,3alpha,6alpha,14beta,16beta)-8-Acetoxy-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate (CAS: 4491-19-4)?

(1alpha,3alpha,6alpha,14beta,16beta)-8-Acetoxy-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate is primarily used in pharmaceuticals for its anti-inflammatory and analgesic properties. It is also used in research and development for its unique chemical structure.

Is (1alpha,3alpha,6alpha,14beta,16beta)-8-Acetoxy-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate (CAS: 4491-19-4) safe?

(1alpha,3alpha,6alpha,14beta,16beta)-8-Acetoxy-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate is generally considered safe for its intended applications in pharmaceuticals and research when handled with appropriate precautions. However, it is important to follow safety guidelines and wear appropriate personal protective equipment.

How should (1alpha,3alpha,6alpha,14beta,16beta)-8-Acetoxy-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate (CAS: 4491-19-4) be stored?

(1alpha,3alpha,6alpha,14beta,16beta)-8-Acetoxy-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate should be stored in a cool, dry place away from direct sunlight and moisture. It should be kept in a tightly sealed container to prevent degradation and ensure its stability. Storage at temperatures below 25°C is recommended to maintain its quality and effectiveness.