Cholan-24-oic acid, 7-(acetyloxy)-3-hydroxy-12-oxo-, (3alpha,5beta,7alpha)-

Base Information

• Chemical Name: Cholan-24-oic acid, 7-(acetyloxy)-3-hydroxy-12-oxo-, (3alpha,5beta,7alpha)-
• CAS No.: 77499-22-0
• Molecular Formula: C₂₆H₄₀O₆
• Molecular Weight: 448.6
• DSSTox Substance ID: DTXSID501170203

Synonyms:DTXSID501170203;Cholan-24-oic acid, 7-(acetyloxy)-3-hydroxy-12-oxo-, (3alpha,5beta,7alpha)-;77499-22-0

Chemical Property of Cholan-24-oic acid, 7-(acetyloxy)-3-hydroxy-12-oxo-, (3alpha,5beta,7alpha)-

Chemical Property:

• XLogP3: 3.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 448.28248899
• Heavy Atom Count: 32
• Complexity: 778

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MSDS Files:

Useful:

• Canonical SMILES: CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2C(CC4C3(CCC(C4)O)C)OC(=O)C)C
• Isomeric SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)OC(=O)C)C

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