11beta,17,21-Trihydroxypregna-1,4-diene-3,20-dione 21-octanoate

Base Information

• Chemical Name: 11beta,17,21-Trihydroxypregna-1,4-diene-3,20-dione 21-octanoate
• CAS No.: 85959-58-6
• Molecular Formula: C29H42 O6
• Molecular Weight: 486.64018
• European Community (EC) Number: 289-053-0
• DSSTox Substance ID: DTXSID701006549
• Nikkaji Number: J317.558H
• Wikidata: Q83002305
• Mol file: 85959-58-6.mol

Synonyms:85959-58-6;EINECS 289-053-0;11beta,17,21-Trihydroxypregna-1,4-diene-3,20-dione 21-octanoate;DTXSID701006549;11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl octanoate;11beta,17-Dihydroxy-21-[(1-oxooctyl)oxy]pregna-1,4-diene-3,20-dione;Pregna-1,4-diene-3,20-dione,11,17-dihydroxy-21-[(1-oxooctyl)oxy]-,(11b)-(9ci)

Chemical Property of 11beta,17,21-Trihydroxypregna-1,4-diene-3,20-dione 21-octanoate

Chemical Property:

• PSA: 100.90000
• LogP: 4.46900
• XLogP3: 5.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 486.29813906
• Heavy Atom Count: 35
• Complexity: 920

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCCCCCC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)O
• Isomeric SMILES: CCCCCCCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)O