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

Base Information

• Chemical Name: 5'alpha-Benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione phosphate
• CAS No.: 6424-36-8
• Molecular Formula: C35H40N5O8P
• Molecular Weight: 689.694561
• European Community (EC) Number: 229-182-1
• DSSTox Substance ID: DTXSID70214450
• Wikidata: Q76390097
• Mol file: 6424-36-8.mol

Synonyms:6424-36-8;5'alpha-Benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione phosphate;C35H39N5O5.xH3O4P;DTXSID70214450;C35-H39-N5-O5.x-H3-O4-P;5alpha-Benzyl-12-hydroxy-2-isopropylergotaman-3,6,18-trione phosphate;Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'.alpha.), phosphate (salt)

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

Chemical Property:

• PSA: 178.04000
• LogP: 3.39790
• XLogP3: -0.4
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 689.26145025
• Heavy Atom Count: 49
• Complexity: 1450

Purity/Quality:

99%, ^*data from raw suppliers

ERGOCRISTINE PHOSPHATE 95.00% ^*data from reagent 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)OP(=O)(O)O)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)OP(=O)(O)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C