12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trionephosphate

Base Information

• Chemical Name: 12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trionephosphate
• CAS No.: 6045-63-2
• Molecular Formula: C32H44N5O9P
• Molecular Weight: 655.678341
• European Community (EC) Number: 227-939-0
• DSSTox Substance ID: DTXSID40209191
• Mol file: 6045-63-2.mol

Synonyms:12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trionephosphate;6045-63-2;DTXSID40209191

Chemical Property of 12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trionephosphate

Chemical Property:

• PSA: 209.27000
• LogP: 2.15570
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 673.28766500
• Heavy Atom Count: 47
• Complexity: 1240

Purity/Quality:

99.9% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O.OP(=O)(O)O
• Isomeric SMILES: CC(C)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.OP(=O)(O)O