5'alpha(S)-sec-Butyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione

Base Information

• Chemical Name: 5'alpha(S)-sec-Butyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione
• CAS No.: 20315-46-2
• Molecular Formula: C₃₂H₄₁N₅O₅
• Molecular Weight: 575.708
• European Community (EC) Number: 243-728-6
• UNII: 6ZAY944SI4
• DSSTox Substance ID: DTXSID701045602
• Metabolomics Workbench ID: 60870
• Nikkaji Number: J71.361I
• Wikidata: Q27265772
• Wikipedia: Beta-Ergocryptine
• Mol file: 20315-46-2.mol

Synonyms:beta-Ergocryptine;20315-46-2;6ZAY944SI4;5'alpha(S)-sec-Butyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione;(6aR,9R)-N-[(1S,2S,4R,7S)-7-[(2S)-butan-2-yl]-2-hydroxy-5,8-dioxo-4-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;UNII-6ZAY944SI4;EINECS 243-728-6;.BETA.-ERGOCRYPTINE;.BETA.-ERGOKRYPTINE;SCHEMBL259942;.BETA.-ERGOCRYPTINE [MI];DTXSID701045602;C20590;Q27265772;ERGOTAMAN-3',6',18-TRIONE, 12'-HYDROXY-2'-(1-METHYLETHYL)-5'-((1S)-1-METHYLPROPYL)-, (5'.ALPHA.)-;ERGOTAMAN-3',6',18-TRIONE, 12'-HYDROXY-2'-(1-METHYLETHYL)-5'-(1-METHYLPROPYL)-, (5'.ALPHA.(S))-

Chemical Property of 5'alpha(S)-sec-Butyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione

Chemical Property:

• Melting Point: 173° (dec)
• Boiling Point: 861.5±65.0 °C(Predicted)
• PKA: 9.61±0.60(Predicted)
• Flash Point: 474.8oC
• PSA: 121.70000
• Density: 1.38±0.1 g/cm3(Predicted)
• LogP: 3.08430
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 575.31076943
• Heavy Atom Count: 42
• Complexity: 1190

Purity/Quality:

99% ^*data from raw suppliers

β-Ergocryptine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
• Isomeric SMILES: CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
• Uses: β-Ergocryptine is an ergopeptine and one of the ergot alkaloids. α-Ergocryptine and β-Ergocryptine are ergot alkaloid impurities in Abergin.

Technology Process of 5'alpha(S)-sec-Butyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione

There total 1 articles about 5'alpha(S)-sec-Butyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione 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:

→ 5'-sec-butyl-12'-hydroxy-2'-isopropyl-ergotamane-18,3',6'-trione (19467-61-9,20315-46-2,97415-41-3)

Guidance literature:

β-Ergokryptin, sd. E. ;

Refernces

• 1、 Schlientz,Brunner,Rueegger,Berde,Stuermer,Hofmann. "Beta-ergokryptin, a new alkaloid of ergotoxin-group. 67. Report on ergot alkaloids". . p. 497 - 509. Retrieved 2007/10/04.