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

Base Information

• Chemical Name: 11beta,17,21-Trihydroxypregn-4-ene-3,20-dione 21-undecanoate
• CAS No.: 6678-18-8
• Molecular Formula: C32H50 O6
• Molecular Weight: 530.7358
• European Community (EC) Number: 229-720-5
• DSSTox Substance ID: DTXSID40985347
• Nikkaji Number: J298.058D
• Wikidata: Q82972859
• Mol file: 6678-18-8.mol

Synonyms:EINECS 229-720-5;6678-18-8;11beta,17,21-Trihydroxypregn-4-ene-3,20-dione 21-undecanoate;DTXSID40985347;C32H50O6;11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl undecanoate;Undecanoic acid 11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl ester;Pregn-4-ene-3,20-dione, 11,17-dihydroxy-21-((1-oxoundecyl)oxy)-, (11beta)-

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

Chemical Property:

• PSA: 100.90000
• LogP: 5.86330
• XLogP3: 6.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 13
• Exact Mass: 530.36073931
• Heavy Atom Count: 38
• Complexity: 925

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O
• Isomeric SMILES: CCCCCCCCCCC(=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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