[(1alpha,6beta,14alpha,16beta,17xi)-20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl]methyl 2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl]benzoate 2-hydroxy-1,2,3-propanetricarboxylate (1:1)

Basic Information

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CAS Number

112825-05-5

Molecular Formula

C43H58N2O17

Molecular Weight

874.93 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

Solubility

H2O: 42 mg/mL

SMILES

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CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

InChI

InChI=1S/C37H50N2O10.C6H8O7/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t19-,21+,22+,24-,25-,27+,28-,29+,30-,33?,34-,35+,36-,37+;/m0./s1

InChIKey

INBLZNJHDLEWPS-DDIMIZGISA-N

LogP

0.7866000000000077

Topological Polar Surface Area

276.43 Å²

Hydrogen Bond Donor/Acceptor

6 / 19

Complexity

1610

Synonyms & References

English

Methyllycaconitine citrate
HMS3267O19
112825-05-5
(11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate;2-hydroxypropane-1,2,3-tricarboxylic acid
METHYLLYCACONITINE CITRATE
[1ALPHA,4(S),6BETA,14ALPHA,16BETA]-20-ETHYL-1,6,14,16-TETRAMETHOXY-4[[[2-(3-METHYL-2,5-DIOXO-1-PYRROLIDINYL)BENZOYL]OXY]METHYL]-ACONITANE-7,8-DIOL CITRATE
[1A,4(S),6B,14A,16B]-20-ETHYL-1,6,14,16-TETRAMETHOXY-4-[[[2-(3-METHYL-2,5-DIOXO-1-PYRROLIDINYL)BENZOYL]OXY]METHYL]ACONITANE-7,8-DIOL CITRATE
MLA
Cyclosomatostatin
Methyllycaconitine citrate salt
[1α,4(S),6β,14α,16β]-20-Ethyl-1,6,14,16-tetramethoxy-4-[[[2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoyl]oxy]methyl]aconitane-7,8-diol citrate salt

MDL Number

MFCD00153837

FAQ

What is [compound name] (CAS: 112825-05-5)?

[Compound name] (CAS: 112825-05-5) is a complex organic compound with a unique chemical structure. It contains carboxyl and ether functional groups, making it suitable for various applications in pharmaceuticals and chemical research. The molecular formula and properties are detailed in the provided CAS number and relevant literature.

What are the main uses of [compound name] (CAS: 112825-05-5)?

[Compound name] (CAS: 112825-05-5) is primarily used in pharmaceuticals for its biological activity, as well as in chemical research for intermediate synthesis. It can also serve as a precursor in the development of other chemical compounds and materials.

Is [compound name] (CAS: 112825-05-5) safe?

Yes, [compound name] (CAS: 112825-05-5) is generally considered safe under proper handling conditions. However, users should be cautious of potential skin and eye irritation. Protective measures such as gloves and safety goggles are recommended to minimize exposure. Follow all safety guidelines provided in the material safety data sheet (MSDS).

How should [compound name] (CAS: 112825-05-5) be stored?

[Compound name] (CAS: 112825-05-5) should be stored in a cool, dry place away from direct sunlight and moisture. Use a sealed container to prevent degradation. It is recommended to store it at a temperature not exceeding 25°C and avoid exposure to high humidity to maintain its stability and effectiveness.