Ergocristine methanesulfonate

Base Information

• Chemical Name: Ergocristine methanesulfonate
• CAS No.: 57206-85-6
• Molecular Formula: C36H43N5O8S
• Molecular Weight: 0
• DSSTox Substance ID: DTXSID20972659
• Mol file: 57206-85-6.mol

Synonyms:Ergocristine methanesulfonate;Ergocristine monomethanesulfonate;57206-85-6;Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'-alpha)-, monomethanesulfonate (salt);C35-H39-N5-O5.C-H4-O3-S;DTXSID20972659;C35H39N5O5.CH4O3S;LS-64550;N-[5-Benzyl-10b-hydroxy-3,6-dioxo-2-(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--methanesulfonic acid (1/1)

Chemical Property of Ergocristine methanesulfonate

Chemical Property:

• Boiling Point: 912.8°Cat760mmHg
• Flash Point: 505.8°C
• PSA: 184.45000
• Density: g/cm³
• LogP: 3.86570
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 705.28323452
• Heavy Atom Count: 50
• Complexity: 1360

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

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