Icacine

Base Information

• Chemical Name: Icacine
• CAS No.: 64999-57-1
• Molecular Formula: C22H31 N O6
• Molecular Weight: 405.48
• DSSTox Substance ID: DTXSID50331619
• Wikidata: Q27106914
• Mol file: 64999-57-1.mol

Synonyms:Icacine;64999-57-1;(1R,2S,5S,6R,9R,10S,12S,13S,16R,17S,22R)-6-(dimethylamino)-17-hydroxy-5,16-dimethyl-8,11,14,18-tetraoxaheptacyclo[15.2.2.11,13.02,10.05,9.010,12.016,22]docosan-15-one;AC1L9BKG;C08690;CHEBI:5859;DTXSID50331619;15-Oxaandrostane-4-carboxylic acid, 17-(dimethylamino)-3,19:7,8-diepoxy-3,6-dihydroxy-4-methyl-, .gamma.-lactone, (3.beta.,4.beta.,5.alpha.,6.beta.,7.beta.,9.beta.,13.alpha.,17.beta.)-;Q27106914

Chemical Property of Icacine

Chemical Property:

• Vapor Pressure: 3.37E-16mmHg at 25°C
• Boiling Point: 586.5°C at 760 mmHg
• Flash Point: 308.5°C
• PSA: 80.76000
• Density: 1.4g/cm³
• LogP: 0.92980
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 405.21513771
• Heavy Atom Count: 29
• Complexity: 834

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCC3C45CCC(C6(C4C(C7C3(C1OCC2N(C)C)O7)OC6=O)C)(OC5)O
• Isomeric SMILES: C[C@@]12CC[C@H]3[C@@]45CC[C@@]([C@]6([C@@H]4[C@@H]([C@H]7[C@]3([C@@H]1OC[C@@H]2N(C)C)O7)OC6=O)C)(OC5)O