Myoscorpine

Base Information

• Chemical Name: Myoscorpine
• CAS No.: 82535-76-0
• Molecular Formula: C20H31NO6
• Molecular Weight: 381.4632
• UNII: 755V48P1HV
• DSSTox Substance ID: DTXSID00231837
• Nikkaji Number: J423.325E
• Wikidata: Q27266347
• Mol file: 82535-76-0.mol

Synonyms:Myoscorpine;82535-76-0;UNII-755V48P1HV;755V48P1HV;7-TIGLOYLINTERMEDINE;DTXSID00231837;[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate;2-Butenoic acid, 2-methyl-, (1R,7aR)-7-(((2S,3R)-2,3-dihydroxy-2-(1-methylethyl)-1-oxobutoxy)methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl ester, (2E)-;DTXCID30154328;AKOS040734295;Q27266347;2-BUTENOIC ACID, 2-METHYL-, 7-((2,3-DIHYDROXY-2-(1-METHYLETHYL)-1-OXOBUTOXY)METHYL)-2,3,5,7A-TETRAHYDRO-1H-PYRROLIZIN-1-YL ESTER, (1R-(1.ALPHA.(E),7(2S*,3R*),7A.BETA.))-;2-BUTENOIC ACID, 2-METHYL-, 7-((2,3-DIHYDROXY-2-(1-METHYLETHYL)-1-OXOBUTOXY)METHYL)-2,3,5,7A-TETRAHYDRO-1H-PYRROLIZIN-1-YL ESTER, (1R-(1alpha(E),7(2S*,3R*),7Abeta))-

Chemical Property of Myoscorpine

Chemical Property:

• Vapor Pressure: 2.59E-12mmHg at 25°C
• Boiling Point: 505°Cat760mmHg
• PKA: 12.59±0.29(Predicted)
• Flash Point: 259.2°C
• PSA: 96.30000
• Density: 1.2g/cm³
• LogP: 1.12770
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 381.21513771
• Heavy Atom Count: 27
• Complexity: 640

Purity/Quality:

98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O
• Isomeric SMILES: C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)O)(C(C)C)O