11beta,17,21-Trihydroxypregn-4-ene-3,20-dione 21-heptanoate

Base Information

• Chemical Name: 11beta,17,21-Trihydroxypregn-4-ene-3,20-dione 21-heptanoate
• CAS No.: 6678-15-5
• Molecular Formula: C28H42 O6
• Molecular Weight: 474.62948
• European Community (EC) Number: 229-718-4
• DSSTox Substance ID: DTXSID80985346
• Nikkaji Number: J298.057F
• Wikidata: Q82972858
• Mol file: 6678-15-5.mol

Synonyms:6678-15-5;EINECS 229-718-4;11beta,17,21-Trihydroxypregn-4-ene-3,20-dione 21-heptanoate;DTXSID80985346;11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl heptanoate;Heptanoic acid 11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl ester;Pregn-4-ene-3,20-dione, 11,17-dihydroxy-21-((1-oxoheptyl)oxy)-, (11beta)-

Chemical Property of 11beta,17,21-Trihydroxypregn-4-ene-3,20-dione 21-heptanoate

Chemical Property:

• Melting Point: 131 - 133 °C
• PSA: 100.90000
• LogP: 4.30290
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 474.29813906
• Heavy Atom Count: 34
• Complexity: 863

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

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MSDS Files:

Useful:

• Canonical SMILES: CCCCCCC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O
• Isomeric SMILES: CCCCCCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O

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