Aconitane-8,13,14-triol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate 14-benzoate, (1alpha,6alpha,14alpha,16beta)-

Base Information

• Chemical Name: Aconitane-8,13,14-triol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate 14-benzoate, (1alpha,6alpha,14alpha,16beta)-
• CAS No.: 561-07-9
• Molecular Formula: C33H45 N O9
• Molecular Weight: 599.722
• European Community (EC) Number: 209-214-0
• NSC Number: 56463
• Wikipedia: Delphinine
• Wikidata: Q105235153
• Metabolomics Workbench ID: 126036
• ChEMBL ID: CHEMBL1995442
• Mol file: 561-07-9.mol

Synonyms:Delphinine;NSC56463;561-07-9;Aconitane-8,13,14-triol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate 14-benzoate, (1.alpha.,6.alpha.,14.alpha.,16.beta.)-;NSC-56463;CHEMBL1995442;REVYTWNGZDPRKE-UHFFFAOYSA-N;[acetoxy-hydroxy-trimethoxy-(methoxymethyl)-methyl-[?]yl] benzoate;[8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate;8-(Acetyloxy)-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate #;Aconitane-8,10,11-triol, 1,6,19-trimethoxy-4-(methoxymethyl)-16-methyl-, 8-acetate 10-benzoate, (1.alpha.,6.alpha.,10.alpha.,19.beta.)-;Aconitane-8,11-triol, 1,6,19-trimethoxy-4-(methoxymethyl)-16-methyl-, 8-acetate 10-benzoate, (1.alpha.,6.alpha.,10.alpha.,19.beta.)-;Aconitane-8,14-triol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, (1.alpha.,6.alpha.,14.alpha.,16.beta.)-;Aconitane-8,14-triol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate 14-benzoate, (1.alpha.,6.alpha.,14.alpha.,16.beta.)-

Chemical Property of Aconitane-8,13,14-triol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate 14-benzoate, (1alpha,6alpha,14alpha,16beta)-

Chemical Property:

• Vapor Pressure: 1.3E-17mmHg at 25°C
• Melting Point: 197.5-199°
• Refractive Index: 1.5960 (estimate)
• Boiling Point: 646.8°Cat760mmHg
• Flash Point: 345°C
• PSA: 112.99000
• Density: 1.31g/cm³
• LogP: 2.25430
• Water Solubility.: 20mg/L(25 oC)
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 10
• Exact Mass: 599.30943201
• Heavy Atom Count: 43
• Complexity: 1130

Purity/Quality:

99%, ^*data from raw suppliers

DELPHININE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OC12CC(C3(CC(C1C3OC(=O)C4=CC=CC=C4)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC)O)OC

Technology Process of Aconitane-8,13,14-triol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate 14-benzoate, (1alpha,6alpha,14alpha,16beta)-

There total 4 articles about Aconitane-8,13,14-triol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate 14-benzoate, (1alpha,6alpha,14alpha,16beta)- which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

→ N-Methyl-N-desethyl-deoxyindaconitin, Delphinin (561-07-9)

Guidance literature:

Deoxyindaconitin, 1. Quecksilber(II)-acetat, in wss. Eg., Δ 2. (Rk.-Prod.), Methyliodid in Ae.;

DOI:10.1139/v64-398

Reference yield:

→ N-Methyl-N-desethyl-chasmaconitin, Delphinin (561-07-9)

Guidance literature:

Deoxyindaconitin 1. Kaliumpermanganat in Acn.+ W. 2. (Rk.-Prod.), Methyliodid, Kaliumcarbonat, in Me.+ Ae., Δ;

DOI:10.1139/v65-315

Reference yield:

trimethoxonium tetrafluoroborate (420-37-1) + delstaphigine → delphinine (561-07-9)

Guidance literature:

With N,N,N',N'-tetramethyl-1,8-diaminonaphthalene; In dichloromethane; for 24h; Yield given; Ambient temperature;

upstream raw materials:

trimethoxonium tetrafluoroborate

Downstream raw materials:

13-O-methyldelphinine

16,18-di-O-acetyl-16,18-didemethyldelphinine

C₃₆H₄₇NO₁₁

delphonine

Refernces