Ethyl 3-oxopregna-4,6-diene-21,17alpha-carbolactone-21-carboxylate

Base Information

• Chemical Name: Ethyl 3-oxopregna-4,6-diene-21,17alpha-carbolactone-21-carboxylate
• CAS No.: 53866-20-9
• Molecular Formula: C25H32 O5
• Molecular Weight: 412.5186
• European Community (EC) Number: 258-829-0
• DSSTox Substance ID: DTXSID80968639

Synonyms:EINECS 258-829-0;Ethyl 3-oxopregna-4,6-diene-21,17alpha-carbolactone-21-carboxylate;53866-20-9;C25H32O5;DTXSID80968639;Ethyl 10,13-dimethyl-3,5'-dioxo-1,2,3,8,9,10,11,12,13,14,15,16-dodecahydrospiro[cyclopenta[a]phenanthrene-17,2'-oxolane]-4'-carboxylate

Chemical Property of Ethyl 3-oxopregna-4,6-diene-21,17alpha-carbolactone-21-carboxylate

Chemical Property:

• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 412.22497412
• Heavy Atom Count: 30
• Complexity: 871

Purity/Quality:

99% ^*data from raw suppliers

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Useful:

• Canonical SMILES: CCOC(=O)C1CC2(CCC3C2(CCC4C3C=CC5=CC(=O)CCC45C)C)OC1=O
• Isomeric SMILES: CCOC(=O)C1C[C@@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C=CC5=CC(=O)CC[C@]45C)C)OC1=O

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