Ergocornin

Base Information

• Chemical Name: Ergocornin
• CAS No.: 564-36-3
• Molecular Formula: C31H39 N5 O5
• Molecular Weight: 561.681
• NSC Number: 407316
• DSSTox Substance ID: DTXSID40971841
• ChEMBL ID: CHEMBL1972911
• Mol file: 564-36-3.mol

Synonyms:Ergocornin;NSC407316;(8alpha)-12'-Hydroxy-2',5'alpha-diisopropylergotaman-3',6',18-trione;Ergocorninin;N-[2-hydroxy-5,8-dioxo-4,7-di(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;C31H39N5O5;NSC-407316;CHEMBL1972911;DTXSID40971841;(5'-alpha)-12'-Hydroxy-2',5'-bis(1-methylethyl)ergotaman-3',6',18-trione;UJYGDMFEEDNVBF-UHFFFAOYSA-N;(6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-5,8-dioxo-4,7-di(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;NCI60_003880;12'-Hydroxy-2',5'-diisopropyl-3',6',18-trioxoergotaman #;12'-Hydroxy-2',5'-.alpha.-bis(1-methylethyl)ergotaman-3',6',18-trione;(5'.alpha.)-12'-Hydroxy-2',5'-bis(1-methylethyl)ergotaman-3',6',18-trione;Ergotaman-3',18-trione, 12'-hydroxy-2',5'-bis(1-methylethyl)-, (5'.alpha.)-;Ergotaman-3',6',18-trione, 12'-hydroxy-2',5'-bis(1-methylethyl)-, (5'.alpha.)-;N-[10b-Hydroxy-3,6-dioxo-2,5-di(propan-2-yl)octahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-6-methyl-9,10-didehydroergoline-8-carboximidic acid

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Chemical Property of Ergocornin

Chemical Property:

• Vapor Pressure: 2.18E-31mmHg at 25°C
• Melting Point: 182-184℃ (decomposition) (methanol )
• Refractive Index: 1.7500 (estimate)
• Boiling Point: 858.3°Cat760mmHg
• PKA: 9.58±0.60(Predicted)
• Flash Point: 472.9°C
• Density: 1.4g/cm³
• Solubility.: 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: 0.4 mg/mL
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 561.29511936
• Heavy Atom Count: 41
• Complexity: 1170

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
• Uses: Ergocornine is a natural ergot alkaloid derived from lysergic acid. Ergocornine is a component of Ergotoxine. Ergocornine was isolated from Ergot. Ergocornine is a natural ergot alkaloid derived from lysergic acid. Ergocornine is a component of Ergotoxine. Ergocornine is isolated from Ergot.

Technology Process of Ergocornin

There total 2 articles about Ergocornin 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:

→ 12'-hydroxy-2',5'-diisopropyl-ergotamane-18,3',6'-trione (564-36-3,564-37-4,106188-93-6)

Guidance literature:

Aminocyclol-hydrochlorid(16d),Lysergsaeurechlorid-hydrochlorid,Methylenchlorid,Py.;-10grad;

DOI:10.1002/hlca.19690520616

Reference yield:

→ 12'-hydroxy-2',5'-diisopropyl-ergotamane-18,3',6'-trione (564-36-3,564-37-4,106188-93-6)

Guidance literature:

Aminocyclol-hydrochlorid(16d),d-Lysergsaeurechlorid-hydrochlorid,Methylenchlorid,Py;-10grad;

DOI:10.1002/hlca.19690520616

Reference yield:

ergocornine (564-36-3) → ergocorninine (564-37-4)

Guidance literature:

In methanol; at 19.9 ℃; Rate constant; epimerization at the C-8; var. solvents, var. pH;

Downstream raw materials:

ergocorninine

Refernces