(1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-3,8-Diacetoxy-20-ethyl-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate

Basic Information

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CAS Number

77181-26-1

Molecular Formula

C36H49NO12

Molecular Weight

687.78 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

Cryst.

Density

1.3600

Solubility

Methanol

SMILES

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CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)c7ccccc7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)OC(=O)C)COC

InChI

InChI=1S/C36H49NO12/c1-8-37-16-33(17-43-4)22(47-18(2)38)14-23(44-5)35-21-15-34(42)30(48-32(41)20-12-10-9-11-13-20)24(21)36(49-19(3)39,29(40)31(34)46-7)25(28(35)37)26(45-6)27(33)35/h9-13,21-31,40,42H,8,14-17H2,1-7H3/t21-,22-,23+,24-,25+,26+,27-,28?,29+,30-,31+,33+,34-,35+,36-/m1/s1

InChIKey

RIPYIJVYDYCPKW-UOGIXDCTSA-N

LogP

1.2189000000000025

Topological Polar Surface Area

159.51999999999998 Å²

Hydrogen Bond Donor/Acceptor

2 / 13

Complexity

1320

Safety Information

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Storage Conditions

2-8℃

Synonyms & References

English

Acetylaconitine
Aconitine 3-acetate
3-Acetylaconitine
[(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-8,14-Diacetyloxy-11-ethyl-5,7-dihydroxy-6,16,1
Flaconitine
3-Acetylaconitine,3-O-Acetylaconitine,Aconine 3,8-diacetate 14-benzoate,Aconitine 3-acetate,Aconitin...

MDL Number

MFCD01673466

FAQ

What is (1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-3,8-Diacetoxy-20-ethyl-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate (CAS: 77181-26-1)?

This compound is a complex organic molecule with a specific stereochemistry and functional groups. It has a unique chemical structure that includes acetoxy, hydroxy, methoxy, and other substituents. This compound is not commonly found in nature and is typically synthesized for research purposes or specific applications.

What are the main uses of (1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-3,8-Diacetoxy-20-ethyl-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate (CAS: 77181-26-1)?

This compound is primarily used in organic synthesis as a building block for creating other compounds. It may also find applications in pharmaceutical research for the development of new drugs due to its complex structure and potential biological activity.

Is (1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-3,8-Diacetoxy-20-ethyl-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate (CAS: 77181-26-1) safe?

This compound is generally safe when handled under proper laboratory conditions. However, like many organic compounds, it should be used with care, and proper personal protective equipment (PPE) should be worn. Exposure to the skin or inhalation should be avoided, and it should be stored in a well-ventilated area away from heat and sources of ignition.

How should (1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-3,8-Diacetoxy-20-ethyl-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate (CAS: 77181-26-1) 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 moisture absorption. The storage area should have good ventilation to avoid the risk of fire or explosion, and it should be handled and stored in accordance with standard laboratory safety protocols.