5'alpha-Benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione methanesulphonate

Base Information

• Chemical Name: 5'alpha-Benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione methanesulphonate
• CAS No.: 57884-92-1
• Molecular Formula: C36H41N5O7S
• Molecular Weight: 687.80504
• European Community (EC) Number: 261-004-8
• DSSTox Substance ID: DTXSID40206600
• Wikidata: Q83080446
• Mol file: 57884-92-1.mol

Synonyms:EINECS 261-004-8;57884-92-1;5'alpha-Benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione methanesulphonate;C35H39N5O5.xCH4O3S;DTXSID40206600;C35-H39-N5-O5.x-C-H4-O3-S;5alpha-Benzyl-12-hydroxy-2-isopropylergotaman-3,6,18-trione methanesulphonate

Chemical Property of 5'alpha-Benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione methanesulphonate

Chemical Property:

• Boiling Point: 912.8°Cat760mmHg
• Flash Point: 505.8°C
• PSA: 153.22000
• Density: g/cm³
• LogP: 4.34560
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 687.27266984
• Heavy Atom Count: 49
• Complexity: 1510

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C1(C(=O)N2C(C(=O)N3CCCC3C2(O1)OS(=O)(=O)C)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C
• Isomeric SMILES: CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)OS(=O)(=O)C)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C